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Compound Detail

CHEMBL147590

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O=C(c1ccc(F)c(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147590
Phase Preclinical
Structure Type MOL
InChI Key UPWDXNIJQRMIJY-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.72
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.53
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 C22H15F3N4O2
MW 424.38
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

EC50 4 meas. best 6.88
Ki 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.49 8.49 3.2 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 6.88 6.88 133.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 6.83 6.83 148.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 6.62 6.62 238.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 6.31 6.31 491.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 3.2 nM 8.49 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 133.0 nM 6.88 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 148.0 nM 6.83 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 238.0 nM 6.62 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 491.0 nM 6.31 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