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Compound Detail

CHEMBL3115903

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N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115903
Phase Preclinical
Structure Type MOL
InChI Key WQCBMVXDJHPOBD-IKOFQBKESA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
1.79
ALogP
6
HBA
7
HBD
183.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N6O4
MW 536.68
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.04

Activity Summary

IC50 4 meas. best 5.96
Ki 4 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin K-dependent protein C
CHEMBL4444
 Ki 6.52 6.52 300.0 1
Vitamin K-dependent protein C
CHEMBL4444
 IC50 5.96 5.96 1100.0 1
Prothrombin
CHEMBL204
 Ki 5.7 5.7 2000.0 1
Prothrombin
CHEMBL204
 IC50 5.43 5.43 3700.0 1
Coagulation factor X
CHEMBL244
 Ki 4.85 4.85 14000.0 1
Coagulation factor XI
CHEMBL2820
 Ki 4.72 4.72 19000.0 1
Coagulation factor X
CHEMBL244
 IC50 4.38 4.38 42000.0 1
Coagulation factor XI
CHEMBL2820
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin K-dependent protein C Ki = 300.0 nM 6.52 Competitive inhibition of human APC using S-2366 as substrate 24418773
Vitamin K-dependent protein C IC50 = 1100.0 nM 5.96 Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f... 24418773
Prothrombin Ki = 2000.0 nM 5.7 Competitive inhibition of human thrombin using S-2366 as substrate 24418773
Prothrombin IC50 = 3700.0 nM 5.43 Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seco... 24418773
Coagulation factor X Ki = 14000.0 nM 4.85 Competitive inhibition of human coagulation factor 10a using S-2765 as substrate 24418773
Coagulation factor XI Ki = 19000.0 nM 4.72 Competitive inhibition of human coagulation factor 11a using S-2366 as substrate 24418773
Coagulation factor X IC50 = 42000.0 nM 4.38 Inhibition of human coagulation factor 10a using S-2765 as substrate preincubate... 24418773
Coagulation factor XI IC50 = 43000.0 nM 4.37 Inhibition of human coagulation factor 11a using S-2366 as substrate preincubate... 24418773

Literature References

PubMed DOI Target Context # Activities
24418773 10.1016/j.bmcl.2013.12.094 Coagulation factor XI 2
24418773 10.1016/j.bmcl.2013.12.094 Coagulation factor X 2
24418773 10.1016/j.bmcl.2013.12.094 Prothrombin 2
24418773 10.1016/j.bmcl.2013.12.094 Vitamin K-dependent protein C 2
24418773 10.1016/j.bmcl.2013.12.094 Unchecked 1

Data from ChEMBL 36 via Core Engine