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Compound Detail

CHEMBL356806

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O=C(c1cccc(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356806
Phase Preclinical
Structure Type MOL
InChI Key OIFHTMLNBMLSPV-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
3.58
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.55
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 C22H16F2N4O2
MW 406.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.65

Activity Summary

EC50 4 meas. best 7.42
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-5
CHEMBL5112
 EC50 7.42 7.42 38.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 7.19 7.19 65.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 7.16 7.16 69.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 7.16 7.16 70.0 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-5 EC50 = 38.0 nM 7.42 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 65.0 nM 7.19 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 69.0 nM 7.16 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 70.0 nM 7.16 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 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