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Compound Detail

CHEMBL272977

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COc1ccc(C(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272977
Phase Preclinical
Structure Type MOL
InChI Key NGUIRKKSBRTROM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
3.83
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.56
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 C26H25FN2O5S
MW 496.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

Ki 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 560.0 nM 6.25 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

Data from ChEMBL 36 via Core Engine