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Compound Detail

CHEMBL145970

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Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145970
Phase Preclinical
Structure Type MOL
InChI Key MPWAPKMGKXJWBD-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.01
ALogP
5
HBA
1
HBD
53.7
PSA (Ų)
0.80
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 C19H19FN4O
MW 338.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

EC50 4 meas. best 7.03
Ki 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 7.52 7.52 30.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 7.03 7.03 94.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 6.87 6.87 135.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 6.37 6.37 424.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 5.93 5.93 1162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 30.0 nM 7.52 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 94.0 nM 7.03 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 135.0 nM 6.87 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 424.0 nM 6.37 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 1162.0 nM 5.93 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