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Compound Detail

CHEMBL45346

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COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45346
Phase Preclinical
Structure Type MOL
InChI Key FXIDXTIMKAEBGY-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.7
MW (Da)
2.26
ALogP
4
HBA
0
HBD
47.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14ClN3O2
MW 291.74
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.45

Activity Summary

Ki 10 meas. best 8.22
IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 8.22 8.22 6.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.41 7.41 38.8 3
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 7.41 7.41 38.8 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 6.75 6.75 180.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 6.48 6.48 328.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 6.44 6.44 362.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.29 6.29 514.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.04 6.04 920.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 6.0 nM 8.22 Binding affinity to GABA-A alpha5 (unknown origin) 31738537
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 38.8 nM 7.41 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 38.8 nM 7.41 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 39.0 nM 7.41 Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor 18537233
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 38.8 nM 7.41 Binding affinity to human recombinant GABA alpha-4-beta-3-gamma-2 receptor 20646926
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 180.0 nM 6.75 Binding affinity to GABA-A alpha2 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 328.0 nM 6.48 Binding affinity to GABA-A alpha3 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 362.0 nM 6.44 Binding affinity to GABA-A alpha1 (unknown origin) 31738537
GABA-A receptor; anion channel IC50 = 514.0 nM 6.29 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 920.0 nM 6.04 Binding affinity to GABAA alpha-1-beta-3-gamma-2 receptor 18537233
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 9000.0 nM 5.05 Binding affinity to GABAA alpha-6-beta-3-gamma-2 receptor 18537233

Literature References

PubMed DOI Target Context # Activities
18537233 10.1021/jm701433b Unchecked 5
31738537 10.1021/acs.jmedchem.9b01312 Unchecked 3
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-1 2
18537233 10.1021/jm701433b GABA-A receptor; alpha-1/beta-3/gamma-2 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-5 2
18537233 10.1021/jm701433b Mus musculus 2
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-3 2
18537233 10.1021/jm701433b GABA-A receptor; alpha-6/beta-3/gamma-2 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-2 2
18537233 10.1021/jm701433b GABA-A receptor; alpha-5/beta-3/gamma-2 2
18537233 10.1021/jm701433b GABA-A receptor; alpha-2/beta-3/gamma-2 2
18537233 10.1021/jm701433b Gamma-aminobutyric acid receptor subunit alpha-3 2
18537233 10.1021/jm701433b GABA A receptor alpha-4/beta-3/gamma-2 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
31738537 10.1021/acs.jmedchem.9b01312 GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-3/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine