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Compound Detail

CHEMBL307202

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CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307202
Phase Preclinical
Structure Type MOL
InChI Key SEWXZWMBVGJJPG-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
3.28
ALogP
6
HBA
0
HBD
77.0
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 C17H16ClN5O2
MW 357.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

Ki 5 meas. best 9.4
IC50 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.4 9.4 0.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.94 8.94 1.2 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.81 8.81 1.5 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.68 8.68 2.1 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.44 8.44 3.6 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.64 6.64 227.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.4 nM 9.4 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.16 nM 8.94 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.54 nM 8.81 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 2.08 nM 8.68 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; anion channel IC50 = 3.6 nM 8.44 Inhibition of radiolabeled antagonist [3H]-Ro- 15-1788 binding to benzodiazepine... 2552115
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 227.0 nM 6.64 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
8941388 10.1021/jm960163r ADMET 2
2552115 10.1021/jm00130a010 GABA-A receptor; anion channel 2
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
18558667 10.1021/jm701549s ADMET 1

Data from ChEMBL 36 via Core Engine