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Compound Detail

CHEMBL415293

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CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415293
Phase Preclinical
Structure Type MOL
InChI Key NLEQOPYBIKKOPK-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
3.07
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN3O3
MW 347.80
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

Ki 16 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.19 9.19 0.7 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.77 8.585 1.7 6
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 8.4 8.4 4.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.76 7.76 17.3 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.67 7.67 21.6 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.54 7.54 29.1 2

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 = 0.65 nM 9.19 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.65 nM 9.19 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 1.7 nM 8.77 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; anion channel Ki = 1.7 nM 8.77 Binding affinity for Diazepam-Insensitive fraction of GABA-A benzodiazepine rece... 8386769
GABA-A receptor; anion channel Ki = 1.7 nM 8.77 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 4.0 nM 8.4 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; anion channel Ki = 4.0 nM 8.4 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; anion channel Ki = 4.0 nM 8.4 Binding affinity for Diazepam-Sensitive fraction of GABA-A benzodiazepine recept... 8386769
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 4.0 nM 8.4 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 4.0 nM 8.4 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 17.3 nM 7.76 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 17.3 nM 7.76 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 21.6 nM 7.67 Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtyp... 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 21.6 nM 7.67 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 29.1 nM 7.54 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 29.1 nM 7.54 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
8386769 10.1021/jm00060a007 GABA-A receptor; anion channel 4
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-2/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-3/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-5/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r Unchecked 1

Data from ChEMBL 36 via Core Engine