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Compound Detail

CHEMBL357739

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COc1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357739
Phase Preclinical
Structure Type MOL
InChI Key YMPMBNSALFUAEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
3.76
ALogP
6
HBA
2
HBD
116.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O4S
MW 462.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.83

Activity Summary

Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 110.0 nM 6.96 Tested in vitro for inhibition of human Coagulation factor X 14640539

Literature References

PubMed DOI Target Context # Activities
14640539 10.1021/jm030212h Coagulation factor X 1
14640539 10.1021/jm030212h Prothrombin 1
14640539 10.1021/jm030212h Serine protease 1 1

Data from ChEMBL 36 via Core Engine