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Compound Detail

CHEMBL146317

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COc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146317
Phase Preclinical
Structure Type MOL
InChI Key QCGAQTREEQRIAM-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.45
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.55
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 C23H19FN4O3
MW 418.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.38

Activity Summary

EC50 4 meas. best 6.95
Ki 1 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.18 8.18 6.6 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 6.95 6.95 112.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 6.43 6.43 375.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 6.42 6.42 383.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 6.6 nM 8.18 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 112.0 nM 6.95 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 375.0 nM 6.43 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 383.0 nM 6.42 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 2200.0 nM 5.66 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