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Compound Detail

CHEMBL235906

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COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4)cc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235906
Phase Preclinical
Structure Type MOL
InChI Key OALCVKVJNNZBEH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
5.09
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N4O2
MW 470.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

Ki 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.68 8.68 2.1 1
Prothrombin
CHEMBL204
 Ki 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 2.1 nM 8.68 Binding affinity to human F10a 17914785
Prothrombin Ki = 3900.0 nM 5.41 Inhibition of human thrombin 17914785

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

Data from ChEMBL 36 via Core Engine