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Compound Detail

CHEMBL230114

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CCCCCc1ccc(N2C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230114
Phase Preclinical
Structure Type MOL
InChI Key VQXDEQHQSWBQJZ-JVPGXQPFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.12
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO2
MW 323.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 10000.0 nM 5.0 Cytotoxicity against Vero cells 17234303

Literature References

PubMed DOI Target Context # Activities
17234303 10.1016/j.ejmech.2006.12.003 Neutrophil 3
17234303 10.1016/j.ejmech.2006.12.003 Unchecked 1
17234303 10.1016/j.ejmech.2006.12.003 Vero 1
17234303 10.1016/j.ejmech.2006.12.003 No relevant target 1

Data from ChEMBL 36 via Core Engine