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

CHEMBL1631466

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
Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631466
Phase Preclinical
Structure Type MOL
InChI Key TWSTVDPXWQPIIM-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.78
ALogP
5
HBA
1
HBD
85.0
PSA (Ų)
0.78
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 C19H17N5O
MW 331.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

EC50 3 meas. best 7.47
Ki 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.08 8.08 8.3 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.85 7.85 14.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 EC50 7.47 7.47 34.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 EC50 7.11 7.11 77.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 EC50 6.69 6.69 206.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 8.3 nM 8.08 Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in ... 20980155
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 14.0 nM 7.85 Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in ... 20980155
GABA-A receptor; alpha-2/beta-3/gamma-2 EC50 = 34.0 nM 7.47 Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus l... 20980155
GABA-A receptor; alpha-3/beta-3/gamma-2 EC50 = 77.0 nM 7.11 Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus l... 20980155
GABA-A receptor; alpha-5/beta-3/gamma-2 EC50 = 206.0 nM 6.69 Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus l... 20980155

Literature References

PubMed DOI Target Context # Activities
20980155 10.1016/j.bmc.2010.09.058 GABA-A receptor; alpha-2/beta-3/gamma-2 4
20980155 10.1016/j.bmc.2010.09.058 GABA-A receptor; alpha-5/beta-3/gamma-2 4
20980155 10.1016/j.bmc.2010.09.058 GABA-A receptor; alpha-1/beta-2/gamma-2 3
20980155 10.1016/j.bmc.2010.09.058 GABA-A receptor; alpha-3/beta-3/gamma-2 2
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine