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Compound Detail

CHEMBL299515

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Cn1c(CCc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299515
Phase Preclinical
Structure Type MOL
InChI Key FFVZTRXLNYRGPL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.37
ALogP
5
HBA
3
HBD
125.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5O3
MW 455.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 54.0 nM 7.27 Inhibition of human thrombin by chromogenic assay 11960487

Literature References

PubMed DOI Target Context # Activities
11960487 10.1021/jm0109513 Prothrombin 1

Data from ChEMBL 36 via Core Engine