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

CHEMBL5192472

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(c1ccccc1F)=NCC(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192472
Phase Preclinical
Structure Type MOL
InChI Key IRYAGFJMRZLHGE-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
2.62
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13FN2O
MW 292.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.85

Activity Summary

Ki 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 Ki 9.1 9.1 0.8 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 8.92 8.92 1.2 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 8.47 8.47 3.4 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Ki = 0.8 nM 9.1 Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA... 35218882
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 1.2 nM 8.92 Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA... 35218882
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 3.4 nM 8.47 Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA... 35218882
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 3.9 nM 8.41 Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA... 35218882

Literature References

PubMed DOI Target Context # Activities
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