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Compound Detail

CHEMBL364007

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CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364007
Phase Preclinical
Structure Type MOL
InChI Key UHRXNCPHRYVCHW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

501.0
MW (Da)
5.80
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClFN4O2S
MW 501.03
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.36

Activity Summary

Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.52 8.52 3.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 3.0 nM 8.52 Binding affinity for human factor Xa 15999990
Coagulation factor X Ki = 3.0 nM 8.52 Binding affinity for human factor Xa 15999990

Literature References

PubMed DOI Target Context # Activities
15999990 10.1021/jm0490540 Coagulation factor X 2

Data from ChEMBL 36 via Core Engine