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Compound Detail

CHEMBL368323

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O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368323
Phase Preclinical
Structure Type MOL
InChI Key TVYRWIQHXGCPIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

500.4
MW (Da)
4.99
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19Cl2N5O2S
MW 500.41
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 35.0 nM 7.46 In vitro inhibitory activity against coagulation factor X. 15013007

Literature References

PubMed DOI Target Context # Activities
15013007 10.1016/j.bmcl.2003.11.080 Coagulation factor X 1
15013007 10.1016/j.bmcl.2003.11.080 Prothrombin 1
15013007 10.1016/j.bmcl.2003.11.080 Tissue-type plasminogen activator 1
15013007 10.1016/j.bmcl.2003.11.080 Serine protease 1 1
15013007 10.1016/j.bmcl.2003.11.080 Vitamin K-dependent protein C 1
15013007 10.1016/j.bmcl.2003.11.080 Plasminogen 1

Data from ChEMBL 36 via Core Engine