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Compound Detail

CHEMBL122154

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Cc1cc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122154
Phase Preclinical
Structure Type MOL
InChI Key QBYZDDIMNITMSB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.94
ALogP
8
HBA
0
HBD
91.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O2
MW 362.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.95

Activity Summary

Ki 4 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.12 9.12 0.8 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.8 8.8 1.6 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.46 8.46 3.5 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.75 nM 9.12 Inhibition of [3H]Ro-151788 binding to human alpha-5-beta-3-gamma-2 GABA-A recep... 15214791
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.6 nM 8.8 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 3.5 nM 8.46 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 4.2 nM 8.38 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791

Literature References

PubMed DOI Target Context # Activities
15214791 10.1021/jm0407613 GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-1/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-2/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-3/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine