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Compound Detail

CHEMBL284232

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COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3[S+]2[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284232
Phase Preclinical
Structure Type MOL
InChI Key CCQMQGCSDDLYDY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.00
ALogP
5
HBA
0
HBD
63.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO4S
MW 379.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.14

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 5.68 5.68 2089.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein IC50 = 2090.0 nM 5.68 Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine rec... 8182701
Translocator protein IC50 = 2089.3 nM 5.68 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