Table 2.

Molecular targets used in this work, with number of active and inactive compounds in total, and in each cell line GES dataset.

Gene name	Total inactive	Total active	Description	A375		A549		HA1E		HCC515		HT29		MCF7		PC3		VCAP
				Inactive	Active	Inactive	Active	Inactive	Active	Inactive	Active	Inactive	Active	Inactive	Active	Inactive	Active	Inactive	Active
ABCB1	801	96	ATP binding cassette subfamily B member 1 [HGNC:40]	331	42	545	60	424	50	211	32	317	32	770	95	772	95	608	68
ABHD5	2,458	57	Abhydrolase domain containing 5 [HGNC:21396]	908	22	1,533	47	-	-	-	-	-	-	2,030	57	2,045	57	1,730	52
ALOX15	1,136	101	Arachidonate 15-lipoxygenase [HGNC:433]	508	27	764	92	808	52	496	33	498	27	1,062	97	1,066	96	804	91
AR	1,085	103	Androgen receptor [HGNC:644]	580	36	639	64	757	62	374	36	572	37	1,038	94	1,036	93	682	69
ATAD5	2,213	97	Atpase family, AAA domain containing 5 [HGNC:25,752]	1,007	43	1,466	70	1288	60	638	41	922	42	2,087	90	2,090	88	1,629	72
ATXN2	1,897	143	Ataxin 2 [HGNC:10555]	695	36	1,139	104	950	50	501	41	652	41	1556	123	1,558	129	1,243	102
BAZ2B	1,252	143	Bromodomain adjacent to zinc finger domain 2B [HGNC:963]	516	63	873	101	653	76	319	37	470	56	1,199	135	1,197	136	974	112
BRCA1	3,008	160	BRCA1, dna repair associated [HGNC:1100]	1,117	67	1945	116	1,519	63	800	33	1,014	50	2,537	148	2,549	150	2,134	131
CBX1	1,999	80	Chromobox 1 [HGNC:1551]	899	41	1,412	64	1,120	61	532	38	809	40	1,899	75	1,904	76	1,576	67
CHRM1	2,433	86	Cholinergic receptor muscarinic 1 [HGNC:1950]	906	49	1,544	62	1,055	59	460	39	791	48	2,036	84	2051	83	1,739	65
CHRM4	2,476	70	Cholinergic receptor muscarinic 4 [HGNC:1953]	908	45	1,552	54	1,057	55	460	40	793	45	2,049	68	2,064	67	1,751	54
CHRM5	2,478	62	Cholinergic receptor muscarinic 5 [HGNC:1954]	908	41	1,553	47	1,057	49	461	36	793	39	2,050	62	2,065	61	1,751	50
CYP1A2	307	526	Cytochrome P450 family 1 subfamily A member 2 [HGNC:2596]	145	265	183	399	219	428	136	277	144	261	299	505	294	505	183	410
CYP2C19	717	276	Cytochrome P450 family 2 subfamily C member 19 [HGNC:2621]	329	151	514	213	486	228	289	138	324	148	688	271	684	272	524	225
CYP2C9	708	270	Cytochrome P450 family 2 subfamily C member 9 [HGNC:2623]	310	157	510	197	476	222	285	126	305	154	679	264	674	263	517	207
CYP3A4	1,153	164	Cytochrome P450 family 3 subfamily A member 4 [HGNC:2637]	472	113	780	104	847	133	561	64	467	110	1,070	160	1069	161	802	118
DRD1	1,843	99	Dopamine receptor D1 [HGNC:3020]	807	54	1,295	71	1028	78	526	55	725	54	1,762	91	1,762	91	1,450	71
DRD2	2,262	95	Dopamine receptor D2 [HGNC:3023]	769	58	1,371	73	956	84	474	55	683	57	1,858	93	1873	93	1,541	74
DRD3	2,446	142	Dopamine receptor D3 [HGNC:3024]	877	76	1,432	110	1,129	114	551	78	823	75	2,004	139	2,017	139	1,569	111
EPAS1	2,443	70	Endothelial PAS domain protein 1 [HGNC:3374]	–	–	1,524	52	–	–	–	–	–	–	2,021	64	2,033	67	1,723	57
FEN1	2,100	53	Flap structure-specific endonuclease 1 [HGNC:3650]	961	23	1,496	29	1,213	28	–	–	866	21	1,990	46	1,999	46	1,669	32
GFER	1,589	89	Growth factor, augmenter of liver regeneration [HGNC:4236]	679	37	1,153	59	813	46	363	21	600	29	1,519	81	1,519	81	1,294	70
GLS	2,989	66	Glutaminase [HGNC:4331]	1,240	22	1,878	46	1,515	31	–	–	–	–	2,560	58	2,574	59	2,072	53
GMNN	2,079	161	Geminin, DNA replication inhibitor [HGNC:17493]	969	67	1,392	121	1,224	72	569	43	884	63	1,972	146	1,974	153	1,552	128
HPGD	1,464	92	15-Hydroxyprostaglandin dehydrogenase [HGNC:5154]	575	38	1,000	74	962	62	618	39	567	37	1363	89	1,363	86	1,060	71
HSD17B10	1,211	107	Hydroxysteroid 17-beta dehydrogenase 10 [HGNC:4800]	516	48	827	84	858	81	548	47	506	48	1,134	99	1,135	95	866	81
HSP90AA1	666	56	Heat shock protein 90 alpha family class A member 1 [HGNC:5253]	295	25	453	39	419	38	–	–	288	25	640	50	637	50	502	40
HSPB1	876	76	Heat shock protein family B (small) member 1 [HGNC:5246]	461	40	522	45	600	53	304	26	454	41	837	72	837	71	558	47
HTR1A	412	60	5-Hydroxytryptamine receptor 1A [HGNC:5286]	186	34	279	49	232	55	122	37	180	34	401	58	400	58	315	50
IL1B	1,773	206	Interleukin 1 beta [HGNC:5992]	589	54	1,005	165	768	78	382	54	541	54	1,385	190	1,391	196	1,122	163
JAK2	895	80	Janus kinase 2 [HGNC:6192]	378	39	663	58	478	43	248	29	364	40	867	71	867	74	723	55
JUN	842	97	Jun proto-oncogene, AP-1 transcription factor subunit [HGNC:6204]	442	49	491	67	570	72	279	41	435	49	801	91	799	91	523	70
KCNH2	363	190	Potassium voltage-gated channel subfamily H member 2 [HGNC:6251]	174	119	212	136	250	161	128	104	173	119	331	183	329	184	228	139
KDM4A	1,607	192	Lysine demethylase 4A [HGNC:22978]	693	76	1,130	125	834	87	379	42	603	69	1,529	173	1,536	175	1,286	140
KDM4E	1,389	124	Lysine demethylase 4E [HGNC:37098]	543	43	999	88	880	70	547	40	530	42	1,320	109	1,321	110	1,057	95
MITF	3,626	132	Melanogenesis associated transcription factor [HGNC:7105]	1,170	42	2,238	91	1,562	51	858	42	1,083	37	2,832	116	2,871	120	2,460	93
MLLT3	14,566	101	MLLT3, super elongation complex subunit [HGNC:7136]	–	–	2,244	26	–	–	–	–	–	–	3,002	33	3,461	50	3,095	46
MPHOSPH8	506	52	M-Phase phosphoprotein 8 [HGNC:29810]	278	21	365	39	403	41	253	29	278	21	490	48	485	50	382	43
MYC	2,069	121	MYC proto-oncogene, bHLH transcription factor [HGNC:7553]	–	–	1,067	113	–	–	–	–	–	–	1,230	114	1,249	117	1,151	115
NFE2L2	2,850	226	Nuclear factor, erythroid 2 like 2 [HGNC:7782]	1,142	94	1,816	148	1,355	153	620	83	1,013	95	2,425	204	2,439	204	2,023	152
NFKB1	2,875	107	Nuclear factor kappa B subunit 1 [HGNC:7794]	730	23	1,608	91	1,237	37	814	29	716	22	1,978	100	2,000	101	1,742	94
NOD1	1,056	51	Nucleotide binding oligomerization domain containing 1 [HGNC:16390]	–	–	754	43	–	–	–	–	409	21	1,010	47	1,010	49	844	40
NOD2	2,578	59	Nucleotide binding oligomerization domain containing 2 [HGNC:5331]	952	23	1,629	53	1,124	21	–	–	836	23	2,152	57	2,165	59	1,837	48
NPSR1	1,007	55	Neuropeptide S receptor 1 [HGNC:23631]	–	–	712	44	554	21	–	–	–	–	959	52	956	54	777	50
NR3C1	925	54	Nuclear receptor subfamily 3 group C member 1 [HGNC:7978]	–	–	636	38	692	34	451	25	–	–	896	54	890	54	659	47
NR5A1	419	69	Nuclear receptor subfamily 5 group A member 1 [HGNC:7983]	190	22	285	50	239	29	–	–	–	–	408	60	407	64	322	50
OPRK1	1,122	51	Opioid receptor kappa 1 [HGNC:8154]	455	29	805	41	564	34	–	–	428	29	1,068	51	1,070	50	895	41
PIP4K2A	1,898	88	Phosphatidylinositol-5-phosphate 4-kinase type 2 alpha [HGNC:8997]	609	31	1,082	66	812	34	–	–	566	23	1,486	84	1,501	83	1,206	72
PLA2G7	1,907	57	Phospholipase A2 group VII [HGNC:9040]	828	27	1,367	37	995	37	–	–	737	28	1,825	52	1,826	51	1,534	37
PLK1	1,935	108	Polo like kinase 1 [HGNC:9077]	631	45	1,125	82	836	39	431	23	590	36	1,531	100	1,542	102	1,241	88
POLB	1,166	53	DNA polymerase beta [HGNC:9174]	480	22	850	37	646	30	–	–	462	21	1,113	50	1,113	50	932	39
POLH	2,202	70	DNA polymerase eta [HGNC:9181]	858	26	1,342	44	1,015	37	–	–	749	23	1,827	61	1,838	64	1,532	48
POLI	1,726	79	DNA polymerase iota [HGNC:9182]	775	29	1,210	52	945	43	448	24	689	27	1,629	71	1,637	72	1,359	55
POLK	2,895	79	DNA polymerase kappa [HGNC:9183]	1,248	30	2,048	49	1,799	43	986	27	1,154	26	2,713	69	2,722	70	2,225	54
PRMT1	2,886	80	Protein arginine methyltransferase 1 [HGNC:5187]	1,114	28	1,704	59	1,073	23	–	–	–	–	2,394	74	2,415	74	2,081	68
RAD52	14,593	132	RAD52 homolog, DNA repair protein [HGNC:9824]	–	–	2,291	25	–	–	–	–	–	–	3,043	40	3,496	54	3,121	49
SIRT5	14,103	141	Sirtuin 5 [HGNC:14933]	–	–	2,086	30	–	–	–	–	–	–	2,769	40	3,211	44	2,844	42
SLC6A3	1,006	94	Solute carrier family 6 member 3 [HGNC:11049]	461	49	773	71	584	72	252	54	453	49	976	91	973	90	823	73
SMN2	1,633	53	Survival of motor neuron 2, centromeric [HGNC:11118]	–	–	1,136	44	1,059	28	–	–	–	–	1,520	49	1,521	49	1,209	45
STK33	3,358	423	Serine/threonine kinase 33 [HGNC:14568]	1,127	101	2,077	304	1,458	163	776	131	1,034	102	2,660	329	2,663	360	2,268	328
TARDBP	1,802	60	TAR DNA binding protein [HGNC:11571]	–	–	1,044	50	748	25	–	–	–	–	1,409	58	1,418	59	1,156	52
TNFRSF10B	2,429	80	TNF receptor superfamily member 10b [HGNC:11905]	–	–	1,510	66	1,056	26	–	–	786	27	2,008	73	2,021	75	1,718	58
TP53	2,310	198	Tumor protein p53 [HGNC:11998]	974	97	1,554	137	1,380	130	737	84	891	98	2,172	179	2,174	181	1,714	137
TSHR	2,259	70	Thyroid stimulating hormone receptor [HGNC:12373]	968	25	1,579	58	1,317	43	727	35	–	–	2,133	68	2,131	67	1,739	64
TUBB	697	51	Tubulin beta class I [HGNC:20778]	–	–	503	32	373	32	–	–	–	–	692	48	693	49	563	32
USP1	2,356	64	Ubiquitin specific peptidase 1 [HGNC:12607]	877	30	1,425	46	1,260	45	697	29	833	30	1,972	55	1,985	58	1,557	44
VDR	2,696	140	Vitamin D receptor [HGNC:12679]	1,161	44	1,901	101	1,673	80	915	50	1,076	43	2,530	127	2,536	128	2,059	107
YES1	138	101	YES proto-oncogene 1, Src family tyrosine kinase [HGNC:12841]	106	89	99	86	117	89	77	76	106	89	132	97	131	99	90	67