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Compound Detail

CHEMBL435393

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COc1ccccc1CCC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435393
Phase Preclinical
Structure Type MOL
InChI Key XEKMSEIDQMWTLK-KVZIAJEVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
2.25
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N3O3
MW 387.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 230.0 nM 6.64 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