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Compound Detail

CHEMBL391876

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CNc1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1

Basic Information

ChEMBL ID CHEMBL391876
Phase Preclinical
Structure Type MOL
InChI Key LRJGICFBUGSISP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.14
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.69
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 C21H19F3N4O2
MW 416.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

Ki 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
Ki 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 610.0 nM 6.21 Binding affinity to human F10a 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