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Compound Detail

CHEMBL387612

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COc1ccc(CN2C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387612
Phase Preclinical
Structure Type MOL
InChI Key AYGNIWCCKPADEL-ZVCZJPQMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
2.39
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO3
MW 297.35
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 67000.0 nM 4.17 Cytotoxicity against Vero cells 17234303

Literature References

PubMed DOI Target Context # Activities
17234303 10.1016/j.ejmech.2006.12.003 Vero 1

Data from ChEMBL 36 via Core Engine