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Compound Detail

CHEMBL393727

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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N)cc2)CC3)cc1

Basic Information

ChEMBL ID CHEMBL393727
Phase Preclinical
Structure Type MOL
InChI Key OGVWKHPUKXDHAB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N4O2
MW 402.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.05

Activity Summary

Ki 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
Ki 5.8 5.8 1584.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 1600.0 nM 5.8 Binding affinity to human F10a 17914785
Coagulation factor X Ki = 1584.89 nM 5.8 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