Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL268262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1cc2c3cc(NCc4ccccc4)ccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268262
Phase Preclinical
Structure Type MOL
InChI Key PQAZYCAWLLSXHO-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.07
ALogP
4
HBA
2
HBD
67.0
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 C20H17N3O2
MW 331.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.96

Activity Summary

Ki 4 meas. best 8.27
IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.27 8.27 5.4 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.0 8.0 10.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.52 7.52 30.2 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.31 7.31 48.9 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.32 6.32 475.0 1

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 = 5.42 nM 8.27 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 10.0 nM 8.0 In vitro displacement of [3H]diazepam from GABA-A benzodiazepine receptor in rat... 3031296
GABA-A receptor; anion channel IC50 = 10.0 nM 8.0 In vitro inhibition of [3H]flunitrazepam binding to GABA-A Benzodiazepine recept... 1968513
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 30.2 nM 7.52 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 48.9 nM 7.31 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 475.0 nM 6.32 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
3031296 10.1021/jm00387a033 Mus musculus 2
3031296 10.1021/jm00387a033 GABA-A receptor; anion channel 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
1968513 10.1021/jm00165a028 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine