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Compound Detail

CHEMBL356161

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Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356161
Phase Preclinical
Structure Type MOL
InChI Key RYDWUZQWFYGKCX-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.80
ALogP
5
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 C22H19FN4O
MW 374.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

EC50 4 meas. best 7.75
Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.89 8.89 1.3 2
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 7.75 7.75 18.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 7.7 7.7 20.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 7.7 7.7 20.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.3 nM 8.89 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
GABA-A receptor; anion channel Ki = 1.3 nM 8.89 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 18.0 nM 7.75 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 20.0 nM 7.7 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 20.0 nM 7.7 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 74.0 nM 7.13 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715

Literature References

PubMed DOI Target Context # Activities
12408715 10.1021/jm0202019 GABA-A receptor; anion channel 2
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

Data from ChEMBL 36 via Core Engine