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Compound Detail

CHEMBL432891

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CCOC(=O)c1ncn2c1C1CCN1C(=O)c1c(Cl)cccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432891
Phase Preclinical
Structure Type MOL
InChI Key VLZRRVHIMDNPKE-UHFFFAOYSA-N

Known Names

Ro-160858
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

331.8
MW (Da)
2.60
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClN3O3
MW 331.76
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.7 8.585 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 0.2 nM 9.7 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel Ki = 34.0 nM 7.47 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574

Literature References

PubMed DOI Target Context # Activities
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3

Data from ChEMBL 36 via Core Engine