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

CHEMBL440150

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
Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440150
Phase Preclinical
Structure Type MOL
InChI Key AMDJHJJNKSGMBL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.2
MW (Da)
4.59
ALogP
5
HBA
1
HBD
50.4
PSA (Ų)
0.56
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 C16H10BrN3OS
MW 372.25
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.93

Activity Summary

Ki 5 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 8.06 8.06 8.8 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 8.0 8.0 10.0 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 7.66 7.66 22.0 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111343
 Ki 6.96 6.96 111.0 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111327
 Ki 6.54 6.54 291.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 8.8 nM 8.06 Inhibition of [3H]Ro-151788 binding to GABA-A central benzodiazepine receptor of... 12519068
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 10.0 nM 8.0 Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subu... 12519068
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 22.0 nM 7.66 Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subu... 12519068
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 111.0 nM 6.96 Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subu... 12519068
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 291.0 nM 6.54 Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subu... 12519068

Literature References

PubMed DOI Target Context # Activities
12519068 10.1021/jm020999w GABA-A receptor; anion channel 3
12519068 10.1021/jm020999w GABA-A receptor; alpha-1/beta-2/gamma-2 1
12519068 10.1021/jm020999w GABA A receptor alpha-2/beta-2/gamma-2 1
12519068 10.1021/jm020999w GABA A receptor alpha-3/beta-2/gamma-2 1
12519068 10.1021/jm020999w GABA A receptor alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine