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Compound Detail

CHEMBL54069

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CCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1c(Cl)cccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54069
Phase Preclinical
Structure Type MOL
InChI Key SPCZCBQTDKCHHO-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.9
MW (Da)
3.86
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O3
MW 395.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.88

Activity Summary

Ki 4 meas. best 9.4
IC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.4 8.55 0.4 4
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 0.4 nM 9.4 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 0.4 nM 9.4 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel IC50 = 2.4 nM 8.62 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 20.2 nM 7.7 Displacement of [3H]flunitrazepam from diazepam-insensitive GABA-A benzodiazepin... 8386247
GABA-A receptor; anion channel Ki = 20.2 nM 7.7 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574

Literature References

PubMed DOI Target Context # Activities
8386247 10.1021/jm00056a008 GABA-A receptor; anion channel 3
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
8386247 10.1021/jm00056a008 Unchecked 1

Data from ChEMBL 36 via Core Engine