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Compound Detail

CHEMBL233173

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O=C(N[C@@H]1CCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233173
Phase Preclinical
Structure Type MOL
InChI Key FXPCHMPXRVUXGJ-ZWKOTPCHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.0
MW (Da)
3.99
ALogP
5
HBA
2
HBD
63.1
PSA (Ų)
0.62
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 C22H22ClN3O2S
MW 427.96
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.50

Activity Summary

Ki 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 4.2 nM 8.38 Inhibition of human factor 10a 17588746

Literature References

PubMed DOI Target Context # Activities
17588746 10.1016/j.bmcl.2007.06.029 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine