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Compound Detail

CHEMBL7069

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CCC(CC)OC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7069
Phase Preclinical
Structure Type MOL
InChI Key WPFLSCIXFFLQNF-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.8
MW (Da)
3.46
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.78
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 C18H20ClN3O3
MW 361.83
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.16

Activity Summary

Ki 6 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 7.57 7.24 26.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 26.9 nM 7.57 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; anion channel Ki = 26.9 nM 7.57 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769
GABA-A receptor; anion channel Ki = 26.9 nM 7.57 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel Ki = 122.6 nM 6.91 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; anion channel Ki = 122.6 nM 6.91 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769
GABA-A receptor; anion channel Ki = 122.6 nM 6.91 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574

Literature References

PubMed DOI Target Context # Activities
8386769 10.1021/jm00060a007 GABA-A receptor; anion channel 4
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2

Data from ChEMBL 36 via Core Engine