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Compound Detail

CHEMBL387622

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C#Cc1ccc(N/C=C(\C(=O)OCC)C(=O)c2ccccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387622
Phase Preclinical
Structure Type MOL
InChI Key ZWECJBNMWVYXBN-LGMDPLHJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.8
MW (Da)
4.06
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.21
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 C20H16ClNO3
MW 353.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

EC50 1 meas. best 8.22
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 6.0 nM 8.22 Enhancement of [3H]flunitrazepam binding to BZ-site of GABAA receptor in Sprague... 17571865
Unchecked IC50 = 8.0 nM 8.1 Displacement of [35S]TBPS from GABAA receptor in Sprague-Dawley rat cortex membr... 17571865

Literature References

PubMed DOI Target Context # Activities
17571865 10.1021/jm070083v Unchecked 4

Data from ChEMBL 36 via Core Engine