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Compound Detail

CHEMBL286225

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CC(=O)OC1=C(c2ccccc2)Sc2cc(Cl)ccc2-n2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286225
Phase Preclinical
Structure Type MOL
InChI Key ZIBHRXHKQRXPIY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.9
MW (Da)
5.63
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14ClNO2S
MW 367.86
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 6.64 6.64 229.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 230.0 nM 6.64 Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine rec... 8182701
Translocator protein IC50 = 229.09 nM 6.64 Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine... 7990110

Literature References

PubMed DOI Target Context # Activities
8182701 10.1021/jm00036a007 Translocator protein 1
7990110 10.1021/jm00050a007 Translocator protein 1

Data from ChEMBL 36 via Core Engine