Table 1 Experimentally determined half-maximal inhibitory concentrations (IC50) for Y27632 and the 11 inhibitors identified by the integrated VS strategy and the properties predicted by QikProp.

From: Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays

No.

IC50 (μM)

MWa

logPb

logSc

P Caco d

Similaritye

Y27632

0.17 ± 0.01

247.34

1.46

−2.28

218.77

0.39

TS-f5

1.55 ± 0.57

281.36

2.34

−2.88

160.88

0.34

TS-f6

12.4 ± 0.85

360.22

2.17

−3.65

59.20

0.36

TS-f7

28.3 ± 0.99

375.48

1.73

−3.17

12.75

0.20

TS-f10

31.35 ± 1.63

363.38

2.20

−4.33

352.91

0.21

TS-f13

3.2 ± 1.060

334.40

3.27

−4.69

602.73

0.41

TS-f22

0.48 ± 0.06

248.29

3.38

−4.36

1548.30

0.36

TS-f25

4.42 ± 1.14

279.30

2.66

−3.64

1633.03

0.35

TS-f26

3.48 ± 1.65

276.30

2.78

−4.49

687.51

0.36

TS-f28

23.05 ± 0.07

296.13

3.11

−2.97

560.11

0.31

TS-f32

2.21 ± 0.21

283.33

3.17

−4.78

804.27

0.41

TS-f37

1.82 ± 0.76

304.35

3.97

−5.03

1436.03

0.34

  1. aMolecular weight.
  2. bpredicted octanol/water partition coefficient.
  3. cpredicted aqueous solubility, S in mol/L.
  4. dpredicted Caco-2 cell permeability in nm/s (<25, poor;>500, great).
  5. epairwise Tanimoto similarity indices based on the ECFP_6 fingerprints for each inhibitor with the known ROCK1 inhibitors.
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