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Compound Detail

CHEMBL235905

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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235905
Phase Preclinical
Structure Type MOL
InChI Key OJHOOIOSDPIZFU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
4.17
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N4O2
MW 430.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.25

Activity Summary

Ki 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.22 8.21 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 6.0 nM 8.22 Binding affinity to human F10a 17914785
Coagulation factor X Ki = 6.31 nM 8.2 Inhibition of human factor 10a 21443196

Literature References

PubMed DOI Target Context # Activities
17914785 10.1021/jm070245n Coagulation factor X 1
17914785 10.1021/jm070245n Prothrombin 1
17914785 10.1021/jm070245n Plasma 1
21443196 10.1021/jm200026b Coagulation factor X 1

Data from ChEMBL 36 via Core Engine