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Compound Detail

CHEMBL5290746

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COC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290746
Phase Preclinical
Structure Type MOL
InChI Key JTYYMOMTGZSRFM-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.11
ALogP
4
HBA
2
HBD
67.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O2
MW 331.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.68

Activity Summary

Ki 4 meas. best 8.3
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 8.4 8.4 4.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.3 8.3 5.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.52 7.52 30.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.31 7.31 49.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 4.0 nM 8.4 Displacement of [3H]flunitrazepam from GABAA (unknown origin ) receptor by radio... 33528252
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 5.0 nM 8.3 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 30.0 nM 7.52 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 49.0 nM 7.31 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 480.0 nM 6.32 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252

Literature References

PubMed DOI Target Context # Activities
33528252 10.1021/acs.jmedchem.0c01887 GABA-A receptor; anion channel 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-1 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-2 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-3 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-5 1
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-6 1

Data from ChEMBL 36 via Core Engine