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Compound Detail

CHEMBL441964

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CC(=O)OC1=C(c2ccccc2)S(=O)(=O)c2ccccc2-n2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441964
Phase Preclinical
Structure Type MOL
InChI Key QIKQACBYZSRVAL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.65
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.65
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 C20H15NO4S
MW 365.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 5.94 5.94 1140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 1140.0 nM 5.94 Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine rec... 8182701
Translocator protein IC50 = 1148.15 nM 5.94 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