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Compound Detail

CHEMBL331951

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Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331951
Phase Preclinical
Structure Type MOL
InChI Key FQOXOHNGEPIOGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

487.9
MW (Da)
2.60
ALogP
8
HBA
3
HBD
158.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15ClFN7O3S
MW 487.90
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.19

Activity Summary

Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1.2 nM 8.92 Inhibition of human purified factor Xa 12565931

Literature References

PubMed DOI Target Context # Activities
12565931 10.1016/s0960-894x(02)00951-4 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine