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Compound Detail

CHEMBL178677

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Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178677
Phase Preclinical
Structure Type MOL
InChI Key YWVNAIWRDXBOOS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.14
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O
MW 411.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

Ki 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.7 9.7 0.2 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.15 9.15 0.7 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.47 8.47 3.4 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.47 8.47 3.4 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 = 0.2 nM 9.7 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.71 nM 9.15 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3.4 nM 8.47 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 3.4 nM 8.47 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid... 15743180

Literature References

PubMed DOI Target Context # Activities
15743180 10.1021/jm040883v GABA-A receptor; alpha-1/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-3/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-2/beta-3/gamma-2 1
15743180 10.1021/jm040883v GABA-A receptor; alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine