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Compound Detail

CHEMBL284154

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CCCC(=O)OC1=C(c2ccc(OC)cc2)[S+]([O-])c2ccccc2-n2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284154
Phase Preclinical
Structure Type MOL
InChI Key ADYCPDYHHDSCBS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.78
ALogP
5
HBA
0
HBD
63.5
PSA (Ų)
0.45
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 C23H21NO4S
MW 407.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 6.57 6.57 269.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 270.0 nM 6.57 Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine rec... 8182701
Translocator protein IC50 = 269.15 nM 6.57 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