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Compound Detail

CHEMBL254785

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Cc1cccnc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(=N)N)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254785
Phase Preclinical
Structure Type MOL
InChI Key JHSKBUNKGPCMBL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
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 -1.24

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 10.0 nM 8.0 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

Data from ChEMBL 36 via Core Engine