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Compound Detail

CHEMBL135869

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CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135869
Phase Preclinical
Structure Type MOL
InChI Key ASUZPWSCVLEOFK-HZHRSRAPSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
6.21
ALogP
3
HBA
0
HBD
53.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H17Cl2N3O2
MW 474.35
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

IC50 8 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 9.21 8.1713 0.6 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 0.62 nM 9.21 Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Daw... 18294852
Translocator protein IC50 = 1.1 nM 8.96 Displacement of [3H]PK11195 from rat kidney peripheral benzodiazepine receptor (... 8863805
Translocator protein IC50 = 2.1 nM 8.68 Displacement of [3H]Ro-5-4864 from rat kidney peripheral benzodiazepine receptor 8863805
Translocator protein IC50 = 2.4 nM 8.62 Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine r... 8863805
Translocator protein IC50 = 3.2 nM 8.49 Binding affinity against peripheral benzodiazepine receptor( PBR). 8863805
Translocator protein IC50 = 4.5 nM 8.35 Displacement of [3H]Ro-5-4864 from rat cerebral cortex peripheral benzodiazepine... 8863805
Translocator protein IC50 = 140.0 nM 6.85 Displacement of [3H]-PK11195 from rat kidney peripheral benzodiazepine receptor ... 8863805
Translocator protein IC50 = 610.0 nM 6.21 Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine r... 8863805

Literature References

PubMed DOI Target Context # Activities
8863805 10.1021/jm960325j Translocator protein 11
18294852 10.1016/j.bmc.2007.06.044 Translocator protein 1

Data from ChEMBL 36 via Core Engine