Identifying USP1 Inhibitors with Allosteric Effect on Its Triple Catalytic Center through Virtual Screening

Table 3

ADME and pharmacological parameters prediction for hits using QikProp.

Compound ID	QPlogPo/w^1	QPlogS^2	QPlogHERG^3	QPPCaco^4	QPPMDCK^5	PercentHumanOralAbsorption^6	RuleOfFive^7	RuleOfThree^8
ML323	5.413	−6.929	−6.616	1834.018	797.101	100	1	1
Z28551960	3.411	−4.947	−6.167	1137.4	968.245	100	0	0
Z423064076	3.08	−4.325	−5.428	2128.1	1119.12	100	0	0
Z1037335610	4.299	−5.456	−6.25	990.54	1022.704	100	0	0
Z1129923146	2.707	−4.315	−4.405	294.97	326.516	87.002	0	0

¹Predicted octanol/water partition co-efficient log  (acceptable range: −2.0 to 6.5). ²Predicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5). ³Predicted IC50 value for blockage of HERG K+ channels (concern below −7). ⁴Predicted Caco-2 cell permeability in nm/s (acceptable range: <25 is poor and >500 is great). ⁵Predicted apparent MDCK cell permeability in nm/sec. (<25 is poor and >500 is great great). ⁶Percentage of human oral absorption (<25% is poor and >80% is high). ⁷Number of violations of Lipinski’s rule of five (maximum is 4). ⁸Number of violations of Jorgensen’s rule of three. Compounds with fewer (and preferably no) violations of these rules are more likely to be orally available.