Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL428199

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(C)=O)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428199
Phase Preclinical
Structure Type MOL
InChI Key IOBGUEKYOXMMMZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.06
ALogP
5
HBA
1
HBD
76.5
PSA (Ų)
0.66
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 C22H19F3N4O3
MW 444.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

Ki 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 6.75 6.725 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 180.0 nM 6.75 Binding affinity to human F10a 17914785
Coagulation factor X Ki = 199.53 nM 6.7 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