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Compound Detail

CHEMBL344859

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Cc1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344859
Phase Preclinical
Structure Type MOL
InChI Key IBOAPZOUHUJFKH-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
2.98
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.57
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 C12H10N2
MW 182.23
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.59

Activity Summary

Ki 10 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 9.1 9.1 0.8 1
Unchecked
CHEMBL612545
 Ki 8.96 8.1933 1.1 3
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111343
 Ki 8.4 8.4 4.0 1
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111365
 Ki 8.1 7.302 8.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 0.8 nM 9.1 Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits express... 7799410
Unchecked Ki = 1.1 nM 8.96 Binding affinity to rat chimeric GABA-A receptor C6, alpha1-alpha6 chimeric subu... 7799410
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 4.0 nM 8.4 Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits express... 7799410
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 8.0 nM 8.1 Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2... 7799410
Unchecked Ki = 9.0 nM 8.05 Binding affinity for mutant rat GABA-A receptor alpha-4-(his)-beta-2-gamma-2 sub... 7799410
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 11.0 nM 7.96 Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2ga... 7799410
Unchecked Ki = 27.0 nM 7.57 Binding affinity for rat GABA-A receptor alpha-5--beta-2-gamma-2 subunits expres... 7799410
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 39.0 nM 7.41 Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 sub... 7799410
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 45.0 nM 7.35 Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 sub... 7799410
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 2050.0 nM 5.69 Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits express... 7799410

Literature References

PubMed DOI Target Context # Activities
7799410 10.1021/jm00052a019 GABA A receptor alpha-6/beta-2/gamma-2 5
7799410 10.1021/jm00052a019 Unchecked 3
7799410 10.1021/jm00052a019 GABA-A receptor; alpha-1/beta-2/gamma-2 1
7799410 10.1021/jm00052a019 GABA A receptor alpha-3/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine