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Compound Detail

CHEMBL52668

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CCCOC(=O)c1nc(C)n2c1CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52668
Phase Preclinical
Structure Type MOL
InChI Key YTEXAHQBNUXERI-UHFFFAOYSA-N

Known Names

Ro-217254
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

428.3
MW (Da)
5.41
ALogP
5
HBA
0
HBD
56.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19Cl2N3O2
MW 428.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.81

Activity Summary

Ki 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.66 7.105 2.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 2.2 nM 8.66 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel Ki = 2810.0 nM 5.55 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