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Compound Detail

CHEMBL358874

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Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1c[nH]cn1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358874
Phase Preclinical
Structure Type MOL
InChI Key REPJMGVQZUBMEG-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.52
ALogP
6
HBA
2
HBD
82.3
PSA (Ų)
0.58
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 C19H17FN6O
MW 364.38
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

EC50 4 meas. best 6.93
Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.0 8.0 10.1 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 EC50 6.93 6.93 118.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 EC50 6.37 6.37 425.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 EC50 6.36 6.36 439.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 EC50 6.34 6.34 459.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 10.1 nM 8.0 Binding affinity was determined by displacement of [3H]flumazenil from rat corte... 12408715
Gamma-aminobutyric acid receptor subunit alpha-1 EC50 = 118.0 nM 6.93 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-3 EC50 = 425.0 nM 6.37 Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... 12408715
Gamma-aminobutyric acid receptor subunit alpha-5 EC50 = 439.0 nM 6.36 Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5 12408715
Gamma-aminobutyric acid receptor subunit alpha-2 EC50 = 459.0 nM 6.34 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