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Compound Detail

CHEMBL401655

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N#Cc1ccc(NCC(F)(F)c2cccc[n+]2[O-])c(F)c1CC(=O)NCCONC(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401655
Phase Preclinical
Structure Type MOL
InChI Key QWOINMYYLFKZFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
0.61
ALogP
6
HBA
5
HBD
163.0
PSA (Ų)
0.09
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 C19H20F3N7O3
MW 451.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.99

Activity Summary

Ki 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 1.3 nM 8.89 Binding affinity to human thrombin 18420408

Literature References

PubMed DOI Target Context # Activities
18420408 10.1016/j.bmcl.2008.03.087 Plasma 2
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