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Compound Detail

CHEMBL322930

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COC(=O)CCN[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322930
Phase Preclinical
Structure Type MOL
InChI Key QCDSZYXPDCLFRG-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
3.26
ALogP
5
HBA
2
HBD
79.8
PSA (Ų)
0.75
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 C19H17Cl2N3O3
MW 406.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.72 6.72 189.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 189.0 nM 6.72 Binding affinity to rat benzodiazepine receptor 12372537

Literature References

PubMed DOI Target Context # Activities
12372537 10.1016/s0960-894x(02)00512-7 GABA-A receptor; anion channel 2

Data from ChEMBL 36 via Core Engine