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Compound Detail

CHEMBL439945

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Clc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439945
Phase Preclinical
Structure Type MOL
InChI Key ZWWXXHQAJKCRDM-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

291.7
MW (Da)
4.96
ALogP
1
HBA
2
HBD
44.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10ClN3
MW 291.74
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

Ki 4 meas. best 8.41
IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.41 8.41 3.9 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.0 8.0 10.0 2
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.91 7.91 12.2 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.61 7.61 24.4 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3.9 nM 8.41 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 10.0 nM 8.0 In vitro potency measured against [3H]diazepam at the benzodiazepine receptor in... 2167978
GABA-A receptor; anion channel IC50 = 10.0 nM 8.0 Inhibition of [3H]-diazepam binding to GABA-A benzodiazepine receptor of rat cer... 3029372
Unchecked IC50 = 10.0 nM 8.0 Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane 17964693
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 12.2 nM 7.91 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 24.4 nM 7.61 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 210.0 nM 6.68 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
3029372 10.1021/jm00386a003 Mus musculus 3
2167978 10.1021/jm00171a015 Mus musculus 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
2167978 10.1021/jm00171a015 GABA-A receptor; anion channel 1
2167978 10.1021/jm00171a015 No relevant target 1
3029372 10.1021/jm00386a003 GABA-A receptor; anion channel 1
17964693 10.1016/j.ejmech.2007.09.004 Unchecked 1

Data from ChEMBL 36 via Core Engine