Table 1. IC₅₀ values of validation set compounds in biochemical and cell-based assays.

				Biochemical IC50 [μM]					Aldefluor IC50 [μM]
Compound	Reported ALDH Target	Reported Biochemical IC50 [μM]	Reference	ALDH1A1	ALDH1A2	ALDH1A3	ALDH2	ALDH3A1	MIA PaCa-2	HT-29
indoline-2,3-dione	1A1	0.02	[30]	0.01	0.68	7.62	21.47	2.41	12.04	17.77
NCT-501	1A1	0.04	[28]	0.05	21.47	13.55	24.09	ND	4.14	4.33
CID 2929292	1A1	0.09	[31];[28]	0.29	3.03	24.09	9.59	21.47	ND	ND
Compound 5	1A1	0.39	[32]	0.49	21.47	21.47	24.09	24.09	1.01	0.79
Pargyline	1A1	1.6	[16]	30.33	24.09	17.05	ND	ND	ND	33.50
CID 725345	1A1	3.5	[31];[28]	0.77	0.34	3.82	2.15	5.39	9.46	14.47
A37	1A1	4.6	[33]	19.13	21.47	24.09	21.47	ND	ND	ND
Gossypol	1A1	75	[16]	25.56	5.39	8.55	24.09	27.03	ND	16.51
Kynurenine	1A1	NA	[16]	40.51	24.09	27.03	ND	ND	ND	ND
Molinate	1A1	NA	[16]	27.03	ND	ND	ND	ND	ND	ND
Citral	1A1	NA	[16]	10.76	ND	2.70	4.28	ND	27.77	26.61
Disulfiram	1A1; 2	0.15; 1.45	[34];[35]	0.03	0.14	0.68	0.76	1.91	10.95	10.87
CVT-10216	1A1; 2	1.3; 0.029	[35];[36];[37]	19.13	0.34	27.03	1.21	17.05	ND	ND
UM 673A	1A1, 1A2, 1A3	0.22; 0.21; 0.17	[27];[38]	7.02	NT	NT	36.44	NT	ND	ND
Bay-11-7085	1A1; 2; 3A1	0.074;0.034; 0.1	[31];[28]	0.09	0.38	0.68	0.05	0.54	20.03	14.34
Aldi-2	1A1; 2; 3A1	2.5; 6.4; 1.9	[39]	0.15	0.12	0.24	0.10	0.04	18.02	17.54
DEAB	1A1; 1A2; 1A3; 2	0.057; 1.2; 3.0; 0.16	[21]	0.08	3.40	24.09	8.55	6.05	3.44	1.69
UM 673B	1A1, 1A2, 1A3, 2	0.45; 0.8; 1.3; 1.7	[27];[38]	0.87	NT	NT	2.54	NT	20.72	11.36
Daidzin	2	0.29	[40];[41]	ND	21.47	24.09	21.47	ND	ND	ND
CB7	3A1	0.2	[42]	ND	15.20	12.07	19.13	0.38	ND	ND

ND: Not determined in the concentration ranged tested

NT: Not tested

NA: Not available

CID: PubChem compound identification number

AID: PubChem assay identification number