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Compound Detail

CHEMBL179711

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CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179711
Phase Preclinical
Structure Type MOL
InChI Key RRWKQWNTMGJLLA-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
4.65
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23Cl2N3O3
MW 460.36
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.75

Activity Summary

IC50 3 meas. best 7.45
Ki 3 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 7.71 7.195 19.6 2
Translocator protein
CHEMBL4552
 IC50 7.45 6.985 35.2 2
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.89 6.89 130.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.72 6.72 188.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 19.64 nM 7.71 Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cereb... 15634024
Translocator protein IC50 = 35.16 nM 7.45 Inhibitory concentration against peripheral benzodiazepine receptor of rat cereb... 15634024
GABA-A receptor; anion channel Ki = 130.0 nM 6.89 Displacement of [3H]flunitrazepam from central benzodiazepine GABA-A receptor of... 15634024
GABA-A receptor; anion channel IC50 = 188.36 nM 6.72 Inhibitory concentration of central benzodiazepine GABA-A receptor of rat cerebr... 15634024
Translocator protein Ki = 207.47 nM 6.68 Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovar... 15634024
Translocator protein IC50 = 302.0 nM 6.52 Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary 15634024

Literature References

PubMed DOI Target Context # Activities
15634024 10.1021/jm049610q Translocator protein 4
15634024 10.1021/jm049610q GABA-A receptor; anion channel 2
15634024 10.1021/jm049610q Benzodiazepine receptors; peripheral & central 2

Data from ChEMBL 36 via Core Engine