Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening

Table 1

Experimental and estimated IC₅₀ values of training set inhibitors.

CHEMBL ID	Experimental; IC50 (nM)	Estimated IC50 (nM)
		Besttrain	Fasttrain	Caesartrain
CHEMBL195041	2.3	15	9.9	1129
CHEMBL193990	6.6	6.8	6.2	942
CHEMBL248935	14	20	20	833
CHEMBL195320	18	8.5	6.2	942
CHEMBL176164	23	19	23	1151
CHEMBL250765	37	30	22	950
CHEMBL362677	47	23	23	1153
CHEMBL249959	70	110	20	1000
CHEMBL250992	72	47	6.9	72
CHEMBL251155	110	220	23	756
CHEMBL588536	270	670	790	78578
CHEMBL400772	470	2200	268	231
CHEMBL367390	640	2000	2237	1028
CHEMBL608262	830	1200	1456	94262
CHEMBL401105	900	1000	235	20
CHEMBL176115	1100	970	1044	1449
CHEMBL253542	1200	1100	189	3.8
CHEMBL592490	1800	860	1275	93360
CHEMBL589090	6700	1700	1419	3561
CHEMBL199299	15000	22000	233	1745
CHEMBL251629	19000	3600	615	411
CHEMBL259084	28000	6800	31827	5300
CHEMBL251628	37000	63000	1360	24786
CHEMBL438485	50000	16000	320	243
CHEMBL589501	100000	160000	48276	96926
Correlation; coefficient   (𝑟train)		0.955	0.840	0.238