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Compound Detail

CHEMBL269955

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O=C1C(NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCCN1c1ccc(-n2ccccc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269955
Phase Preclinical
Structure Type MOL
InChI Key XEOZTCMTXQCNRS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

515.0
MW (Da)
3.57
ALogP
7
HBA
1
HBD
101.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN4O4S2
MW 515.02
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.05 nM 10.3 Inhibition of human factor 10a 18329876

Literature References

PubMed DOI Target Context # Activities
18329876 10.1016/j.bmcl.2008.02.054 Unchecked 2
18329876 10.1016/j.bmcl.2008.02.054 Coagulation factor X 1
18329876 10.1016/j.bmcl.2008.02.054 Plasma 1
18329876 10.1016/j.bmcl.2008.02.054 Caco-2 1

Data from ChEMBL 36 via Core Engine