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

CHEMBL254786

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
Cc1ccnc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254786
Phase Preclinical
Structure Type MOL
InChI Key QSBUUBXMFWELHB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
1.68
ALogP
6
HBA
5
HBD
148.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F3N7O2
MW 449.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

Ki 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 2.9 nM 8.54 Binding affinity to human thrombin 18420408

Literature References

PubMed DOI Target Context # Activities
18420408 10.1016/j.bmcl.2008.03.087 Prothrombin 1
18420408 10.1016/j.bmcl.2008.03.087 Unchecked 1
18420408 10.1016/j.bmcl.2008.03.087 Plasma 1

Data from ChEMBL 36 via Core Engine