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

CHEMBL475204

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
C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475204
Phase Preclinical
Structure Type MOL
InChI Key LOZNAQDBHKVLRN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
3.56
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClN4
MW 332.79
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.01

Activity Summary

Ki 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 9.22 9.22 0.6 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 8.72 8.72 1.9 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 8.48 8.48 3.3 1
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 Ki 8.36 8.36 4.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 0.6 nM 9.22 Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA... 35218882
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 1.9 nM 8.72 Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA... 35218882
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 3.3 nM 8.48 Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA... 35218882
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Ki = 4.4 nM 8.36 Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA... 35218882

Literature References

PubMed DOI Target Context # Activities
19275170 10.1021/jm801652d Rattus norvegicus 16
19275170 10.1021/jm801652d Mus musculus 3
19275170 10.1021/jm801652d ADMET 2
35218882 10.1016/j.bmcl.2022.128637 GABA-A receptor; alpha-1/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 GABA A receptor alpha-2/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 GABA A receptor alpha-3/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine