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Compound Detail

CHEMBL4060185

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COc1ccc(-n2nc3c4cc(Cl)ccc4[nH]cc-3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060185
Phase Preclinical
Structure Type MOL
InChI Key YMMRGIIZANFGIG-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
3.48
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.61
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 C17H12ClN3O2
MW 325.76
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.23

Activity Summary

Ki 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.7 9.7 0.2 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.7 9.7 0.2 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.52 9.52 0.3 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 8.72 8.72 1.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.3 hr Homo sapiens
T1/2 1.9 hr Mus musculus

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 = 0.2 nM 9.7 Displacement of [3H]Ro15-1788 from human GABAA receptor alpha1beta3gamma2 expres... 28606760
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.2 nM 9.7 Displacement of [3H]Ro15-1788 from human GABAA receptor alpha3beta3gamma2 expres... 28606760
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.3 nM 9.52 Displacement of [3H]Ro15-1788 from human GABAA receptor alpha5beta3gamma2 expres... 28606760
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 1.9 nM 8.72 Displacement of [3H]Ro15-1788 from human GABAA receptor alpha6beta3gamma2 expres... 28606760

Literature References

PubMed DOI Target Context # Activities
29481759 10.1021/acs.jmedchem.7b01664 Liver 4
29481759 10.1021/acs.jmedchem.7b01664 No relevant target 2
28606760 10.1016/j.bmcl.2017.04.073 GABA-A receptor; alpha-1/beta-3/gamma-2 2
28606760 10.1016/j.bmcl.2017.04.073 GABA-A receptor; alpha-2/beta-3/gamma-2 2
28606760 10.1016/j.bmcl.2017.04.073 GABA-A receptor; alpha-3/beta-3/gamma-2 2
28606760 10.1016/j.bmcl.2017.04.073 GABA A receptor alpha-4/beta-3/gamma-2 2
28606760 10.1016/j.bmcl.2017.04.073 GABA-A receptor; alpha-5/beta-3/gamma-2 2
28606760 10.1016/j.bmcl.2017.04.073 GABA-A receptor; alpha-6/beta-3/gamma-2 2
29481759 10.1021/acs.jmedchem.7b01664 Mus musculus 1
31325782 10.1016/j.ejmech.2019.07.008 Gamma-aminobutyric acid receptor subunit alpha-1/beta-3 1

Data from ChEMBL 36 via Core Engine