,Molecule Name,SMILES,PolQ_3nM enzyme IC50(uM) Mean,PolQ_3nM enzyme IC50(uM) StDev,PolQ_0.3nM enzyme: IC50 (uM) Mean,PolQ_0.3nM enzyme: IC50 (uM) StDev,Microsomal Stability (Mouse CD1): CLint (uL/min/mg),Mouse (CD1) PO PK study (in vivo): Dose PO (mg/kg),Mouse (CD1) PO PK study (in vivo): Formulation,Mouse (CD1) PO PK study (in vivo): AUCinf PO (uM*hr),"Plasma protein binding (equilibrium dialysis): Mean F Unbound [Species: Mouse CD1, Concentration: 1.0]","Plasma protein binding (equilibrium dialysis): Mean F Unbound [Species: Mouse CD1, Concentration: 1.0] Standard Deviation (±)",PolA_Counterscreen_Repare_V1: Mean Ic50s (uM),PolE_Counterscreen_Repare_V1: Mean Ic50s (uM),PolG_Counterscreen_Repare_V2: Mean Ic50s (uM),PolM_Counterscreen_Repare_V1: Mean Ic50s (uM),Incucyte Proliferation HCT116 BRCA2 null: Geometric Ic50 (uM),Incucyte Proliferation HCT116 BRCA2 null: Geometric Ic50 (uM) Standard Deviation (×/÷),Incucyte Proliferation HCT116 WT: Geometric Ic50 (uM) ,MDCK-WT Permeability: Papp (A to B) (10-6 cm/s),MDCK-WT Permeability: Overall Mean Efflux ratio,IV PK Study - in vivo: Formulation,IV PK Study - in vivo: CL (mL/min/kg),IV PK Study - in vivo: Vdss (L/kg),IV PK Study - in vivo: T1/2 IV (hr),PO PK study (in vivo): Dose PO (mg/kg),PO PK study (in vivo): Formulation,PO PK study (in vivo): % F,PO PK study (in vivo): T1/2 PO (hr),PO PK study (in vivo): AUCinf PO (uM*hr),"FL Pol? IC50 (uM)
","DSB
 HCT116 WT  IC50 (uM)","TLR
IC50 (uM)"
1,RP-0000088,CN(C(=O)CN1N=C(C2=C1CCCC2)C(F)(F)F)C1=CC=CC=C1,12.5,4.85238292,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
2,RP-0001013,CN(C(=O)CN1N=C2CCCCC2=C1C(F)(F)F)C1=CC=CC=C1,0.174,0.090234879,,,> 555,,,,,,,,,,,,,,,,,,,,,,,,,,
3,RP-0001073,CN(C(=O)CN1N=C2CCNCC2=C1C(F)(F)F)C1=CC=CC=C1,> 100,,,,16,,,,,,,,,,,,,,,,,,,,,,,,,,
4,RP-0001086,CN(C(=O)CN1N=C2CCNC(=O)C2=C1C(F)(F)F)C1=CC=CC=C1,> 100,,,,18.1,,,,,,,,,,,,,,,,,,,,,,,,,,
5,RP-0001080,CN(C(=O)CN1N=C2CCC(O)C2=C1C(F)(F)F)C1=CC=CC=C1,> 100,,,,46.5,,,,,,,,,,,,,,,,,,,,,,,,,,
6,RP-0001105,CN(C(=O)CN1N=C2CS(=O)(=O)CC2=C1C(F)(F)F)C1=CC=CC=C1,43.2,14.38158545,,,23.9,,,,,,,,,,,,,,,,,,,,,,,,,,
7,RP-0000471,CN(C(=O)CN1N=C2CCCC2=C1C(F)(F)F)C1=CC=CC=C1,0.712,0.4038,,,> 555,,,,,,,,,,,,,,,,,,,,,,,,,,
8,RP-0000889,CN(C(=O)CN1N=C2CCCC2=C1C)C1=CC=CC=C1,9.61,4.725872406,,,473,,,,,,,,,,,,,,,,,,,,,,,,,,
9,RP-0000812,CC1CCC2=NN(CC(=O)N(C)C3=CC=CC=C3)C(=C12)C(F)(F)F,0.244,0.118462605,,,> 555,,,,,,,,,,,,,,,,,,,,,,,,,,
10,RP-0000689,CC1CC2=NN(CC(=O)N(C)C3=CC=CC=C3)C(=C2C1)C(F)(F)F,0.958,0.088388348,,,> 832,,,,,,,,,,,,,,,,,,,,,,,,,,
11,RP-0001054,CN(C(=O)CN1N=C2CCC(C)(C)C2=C1C(F)(F)F)C1=CC=CC=C1,0.52,0.406514862,,,> 555,,,,,,,,,,,,,,,,,,,,,,,,,,
12,RP-0001039,CN(C(=O)CN1N=C2CC(C)(C)CC2=C1C(F)(F)F)C1=CC=CC=C1,0.566,0.469830111,,,> 555,,,,,,,,,,,,,,,,,,,,,,,,,,
13,RP-0001000,CN(C(=O)CN1N=C2C(CCC2(C)C)=C1C(F)(F)F)C1=CC=CC=C1,2.31,0.707106781,,,> 832,,,,,,,,,,,,,,,,,,,,,,,,,,
14,RP-0000949,CN(C(=S)CN1N=C2CCCC2=C1C(F)(F)F)C1=CC=CC=C1,0.0179,0.00119,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
15,RP-0001224,CN(C(=O)CC1=CC=C(C=C1C(F)(F)F)C(F)(F)F)C1=CC=CC=C1,0.0149,0.01,0.0148,0.008567,> 555,,,,,,,,,,,,,,,,,,,,,,,,,,
16,RP-0001374,CN(C(=O)CC1=CC=CC=C1C(F)(F)F)C1=CC=CC=C1,9.23,3.634528855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
17,RP-0001395,CN(C(=O)CC1=CC=C(Cl)C=C1C(F)(F)F)C1=CC=CC=C1,0.121,0.134894267,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
18,RP-0002187,CN(C(=O)CC1=CC=C(C=C1C(F)(F)F)C1CC1)C1=CC=CC=C1,0.0403,0.024536605,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
19,RP-0001493,CN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1,0.0656,0.022718781,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
20,RP-0003230,CN(C(=O)CN1C(=O)C=C(C=C1C(F)(F)F)C(F)(F)F)C1=CC=CC=C1,0.0583,0.012940054,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
21,RP-0002863,CN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=NC=CC=C1,2.74,2.368807717,,,> 832,,,,,,,,,,,,,,,,,,,,,,,,,,
22,RP-0003469,CN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CN=CC=C1,3.26,0.770746391,,,216,,,,,,,,,,,,,,,,,,,,,,,,,,
23,RP-0003466,CN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC=NC=C1,2.2,0.318198052,,,56.9,,,,,,,,,,,,,,,,,,,,,,,,,,
24,RP-0001791,CN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,0.0172,0.007189054,,,125,,,,,,,,,,,,,,,,,,,,,,,,,,
25,RP-0001945,[2H]C([2H])([2H])N(C(=O)CC1=CC=C(C=C1C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,0.0192,0.006285168,,,52.9,,,,,,,,,,,,,,,,,,,,,,,,,,
26,RP-0002047,FC(F)(F)C1=CC=C(CC(=O)N(CC#N)C2=CC=CC=C2)C(=C1)C(F)(F)F,0.0422,0.031639269,,,115,,,,,,,,,,,,,,,,,,,,,,,,,,
27,RP-0003293,FC(F)(F)C1=CC(=C(CC(=O)N(CC#C)C2=CC=CC=C2)C=C1)C(F)(F)F,,,0.0142,,597,,,,,,,,,,,,,,,,,,,,,,,,,,
28,RP-0003620,CC(=O)NCC#CCN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1,,,0.00082,0.00033729,> 832,,,,,,,,,,,,,,,,,,,,,,,,,,
29,RP-0003621,FC(F)(F)C1=CC(=C(CC(=O)N(CC#CCNC(=O)C2=CN=CC=C2)C2=CC=CC=C2)C=C1)C(F)(F)F,,,0.0002,7.63E-05,492,,,,,,,,,,,,,,,,,,,,,,,,,,
30,RP-0003626,FC(F)(F)C1=CC(=C(CC(=O)N(CC#CCNC(=O)C2=NC=CC=C2)C2=CC=CC=C2)C=C1)C(F)(F)F,,,0.0004,3.82E-05,469,,,,,,,,,,,,,,,,,,,,,,,,,,
31,RP-0004146,CC1=NN=C(O1)C(=O)NCC#CCN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1,,,0.00007,0.000048208,614,,,,,,,,,,,,,,,,,,,,,,,,,,
32,RP-0003506,CN1C=NC=C1C#CCN(C(=O)CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1,,,0.00129,0.000318198,57,,,,,,,,,,,,,,,,,,,,,,,,,,
33,RP-0003599,FC(F)(F)C1=CC=C(CC(=O)N(CC#CC2=CC=CC=N2)C2=CC=CC=C2)C(=C1)C(F)(F)F,,,0.00292,0.000692965,64.2,,,,,,,,,,,,,,,,,,,,,,,,,,
34,RP-0003465,FC(F)(F)C1=CC=C(CC(=O)N(CC#CC2=CC=CN=C2)C2=CC=CC=C2)C(=C1)C(F)(F)F,,,0.00256,0.001279863,110,,,,,,,,,,,,,,,,,,,,,,,,,,
35,RP-0003602,FC(F)(F)C1=CC=C(CC(=O)N(CC#CC2=CC=CC(=O)N2)C2=CC=CC=C2)C(=C1)C(F)(F)F,,,0.00052,0.00011738,39.6,,,,,,,,,,,,,,,,,,,,,,,,,,
36,RP-0003505,FC(F)(F)C1=CC=C(CC(=O)N(CC#CC2=NC=CC=N2)C2=CC=CC=C2)C(=C1)C(F)(F)F,,,0.00391,0.000756604,105,,,,,,,,,,,,,,,,,,,,,,,,,,
37,RP-0003877,FC(F)(F)C1=CC(=C(CC(=O)N(CC#CC2=CC=CN=N2)C2=CC=CC=C2)C=C1)C(F)(F)F,,,0.00142,0.00087572,31.8,,,,,,,,,,,,,,,,,,,,,,,,,,
38,RP-0008269,CN1C=NC(=C1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00904,0.005748778,23.5,20,0.5%MC:0.02%SLS,5.31,0.0183,0.000305,,,,,,,,,,,,,,,,,,,,,
39,RP-0008345,FC1=CC=C(C=C1)N(CC#CC1=CN(N=C1)C1CNC1)C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F,,,0.00075,0.000244659,< 11.7,20,5% NMP:95%(10% VitE TPGS),14.1,0.0515,0.00426,,,,,,,,,,,,,,,,,,,,,
40,RP-0008351,CC(N1C=C(C=N1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1)C(N)=O,,,0.001,0.000178898,24.1,20,0.5%MC:0.02%SLS,27,0.0442,0.00268,,,,,,,,,,,,,,,,,,,,,
41,RP-0008095,CS(=O)(=O)CN1C=C(C=N1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00091,,21,20,0.5%MC:0.02%SLS,76.3,0.0199,0.00351,,,,,,,,,,,,,,,,,,,,,
42,RP-0008274,CN1N=C(N)C=C1C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00174,,30.3,20,0.5%MC:0.02%SLS,35.6,0.044,0.00658,,,,,,,,,,,,,,,,,,,,,
43,RP-0007760,FC1=CC=C(C=C1)N(CC#CC1=CC=C(C=N1)C1CCNC1)C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F,,,0.00072,0.000255266,24,20,0.5%MC:0.02%SLS,38.4,0.0199,0.003,,,,,,,,,,,,,,,,,,,,,
44,RP-0007127,COC1=CC=C(N=N1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00494,0.000855599,21.4,20,5%NMP:95%(10% VitE-TPGS) in water,27.7,0.006,,,,,,,,,,,,,,,,,,,,,,
45,RP-0006961,COC1=NC=C(C=N1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00218,,12.4,20,0.5% Methylcellulose,7.09,0.013,,,,,,,,,,,,,,,,,,,,,,
46,RP-0007107,NC1=NC=C(C=N1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00168,0.000912168,18.8,20,5%NMP:95%(10% VitE-TPGS) in water,24.7,0.0153,0.00198,,,,,,,,,,,,,,,,,,,,,
47,RP-0007121,NC1=CN=C(C=N1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00428,0.001219194,< 11.5,20,5%NMP:10%TPGS,108,0.0181,0.00135,,,,,,,,,,,,,,,,,,,,,
RP-6685,RP-0006685,NC1=NN=C(C=C1)C#CCN(C(=O)CC1=C(C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=C(F)C=C1,,,0.00584,0.00523,< 11.5,20,5%NMP:10%TPGS,49.7,0.0528,0.000883,> 100,> 100,> 100,> 100,0.32 (n=5),1.7,> 15 (n=4),6.2,1.4,5% NMP:95%(10% VitE TPGS),36.8,1.13,0.76,2.5,5% NMP:95%(10% VitE TPGS),66.4,1.54,1.52,0.00055,0.45,0.94
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Note: compound 15 was our control compound for both enzymatic assays,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,