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

CHEMBL147364

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
Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147364
Phase Preclinical
Structure Type MOL
InChI Key OPACNJRYYGOHET-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.86
ALogP
6
HBA
1
HBD
53.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17FN4OS
MW 380.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.91

Activity Summary

EC50 4 meas. best 7.17
Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.3 9.3 0.5 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 7.17 7.17 67.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 6.97 6.97 107.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 6.43 6.43 367.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 6.43 6.43 375.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 0.5 nM 9.3 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 67.0 nM 7.17 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 107.0 nM 6.97 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 367.0 nM 6.43 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 375.0 nM 6.43 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715

Literature References

PubMed DOI Target Context # Activities
12408715 10.1021/jm0202019 Gamma-aminobutyric acid receptor subunit alpha-1 2
12408715 10.1021/jm0202019 Gamma-aminobutyric acid receptor subunit alpha-2 2
12408715 10.1021/jm0202019 Gamma-aminobutyric acid receptor subunit alpha-3 2
12408715 10.1021/jm0202019 Gamma-aminobutyric acid receptor subunit alpha-5 2
12408715 10.1021/jm0202019 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine