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Compound Detail

CHEMBL298561

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Clc1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298561
Phase Preclinical
Structure Type MOL
InChI Key LDBHRENGPXWKOD-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

202.6
MW (Da)
3.32
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.56
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 C11H7ClN2
MW 202.64
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.50

Activity Summary

IC50 7 meas. best 7.35
Ki 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.35 7.35 45.0 4
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 7.35 7.35 44.7 1
Unchecked
CHEMBL612545
 IC50 7.35 7.35 44.7 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.22 7.22 60.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.9 6.9 126.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.9 6.9 125.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 44.98 nM 7.35 Binding affinity for rat benzodiazepine receptor inverse agonist site 8667357
GABA-A receptor; anion channel IC50 = 45.0 nM 7.35 In vitro inhibition of binding to the benzodiazepine receptor in rat cerebral co... 2842507
GABA-A receptor; anion channel IC50 = 44.98 nM 7.35 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
GABA-A receptor; anion channel IC50 = 44.67 nM 7.35 Inhibition on Benzodiazepine receptor 9435905
GABA-A receptor; anion channel IC50 = 45.0 nM 7.35 In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... 2167977
Unchecked IC50 = 44.67 nM 7.35 Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane 17964693
Unchecked IC50 = 44.67 nM 7.35 Displacement of [3H]diazepam from benzodiazepine receptor in rat brain 18346822
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 60.4 nM 7.22 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 125.0 nM 6.9 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 126.0 nM 6.9 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1000.0 nM 6.0 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
8667357 10.1021/jm950589q GABA-A receptor; anion channel 1
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
2842507 10.1021/jm00117a029 GABA-A receptor; anion channel 1
8411009 10.1021/jm00072a012 GABA-A receptor; anion channel 1
9435905 10.1021/jm970488n GABA-A receptor; anion channel 1
2167977 10.1021/jm00171a007 GABA-A receptor; anion channel 1
17964693 10.1016/j.ejmech.2007.09.004 Unchecked 1
18346822 10.1016/j.ejmech.2008.01.030 Unchecked 1

Data from ChEMBL 36 via Core Engine