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Compound Detail

CHEMBL429741

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O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1c1ccc(N2CCCCC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429741
Phase Preclinical
Structure Type MOL
InChI Key YIHDQOLHUPLRSC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.0
MW (Da)
5.10
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.51
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClFN3O3S
MW 516.04
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

Ki 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 16.0 nM 7.8 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

Data from ChEMBL 36 via Core Engine