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Compound Detail

CHEMBL343009

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Oc1nc2c(c3nc(-c4ccc(F)cc4F)cn13)CN(Cc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343009
Phase Preclinical
Structure Type MOL
InChI Key GDDQCBXGUOULOB-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.94
ALogP
5
HBA
1
HBD
53.7
PSA (Ų)
0.57
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 C22H18F2N4O
MW 392.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.40

Activity Summary

EC50 4 meas. best 7.04
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.7 8.7 2.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 7.04 7.04 92.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 6.68 6.68 210.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 6.49 6.49 323.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 2.0 nM 8.7 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 92.0 nM 7.04 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 210.0 nM 6.68 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 323.0 nM 6.49 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 500.0 nM 6.3 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