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Compound Detail

CHEMBL422803

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NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CC2(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422803
Phase Preclinical
Structure Type MOL
InChI Key HTFPPBKBNFBYAI-ZOQLTMJBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.62
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O2
MW 445.61
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 190.0 nM 6.72 Inhibition of thrombin-catalyzed hydrolysis of a standard substrate 9464370

Literature References

PubMed DOI Target Context # Activities
9464370 10.1021/jm9705014 Prothrombin 1

Data from ChEMBL 36 via Core Engine