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Compound Detail

CHEMBL4228824

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C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228824
Phase Preclinical
Structure Type MOL
InChI Key PIPOCLOMPZRSLC-CYBMUJFWSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.26
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17FN4O
MW 372.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

Ki 8 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 7.26 7.26 55.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 7.26 7.26 55.0 1
Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2
CHEMBL4296048
 Ki 6.44 6.44 360.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 6.44 6.44 360.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 6.18 6.18 660.0 1
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
CHEMBL4296047
 Ki 6.18 6.18 660.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 6.07 6.07 850.0 1
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
CHEMBL4296062
 Ki 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 55.0 nM 7.26 Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha5bet... 28606760
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 55.0 nM 7.26 Binding affinity to GABA-A alpha5 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2 Ki = 360.0 nM 6.44 Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha2bet... 28606760
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 360.0 nM 6.44 Binding affinity to GABA-A alpha2 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 Ki = 660.0 nM 6.18 Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha3bet... 28606760
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 660.0 nM 6.18 Binding affinity to GABA-A alpha3 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 Ki = 850.0 nM 6.07 Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha1bet... 28606760
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 850.0 nM 6.07 Binding affinity to GABA-A alpha1 (unknown origin) 31738537

Literature References

PubMed DOI Target Context # Activities
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-1 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-2 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-3 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-5 2
28606760 10.1016/j.bmcl.2017.04.073 Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 1
28606760 10.1016/j.bmcl.2017.04.073 Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2 1
28606760 10.1016/j.bmcl.2017.04.073 Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 1
28606760 10.1016/j.bmcl.2017.04.073 GABA A receptor alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine