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Compound Detail

CHEMBL156041

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COc1cc(CCCN(CCc2ccc(Cl)cc2)/C(S)=N/CCc2ccccc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156041
Phase Preclinical
Structure Type MOL
InChI Key OFSYBQJRNFLWHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

483.1
MW (Da)
6.06
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31ClN2O2S
MW 483.08
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vanilloid receptor
CHEMBL2096684
 IC50 9.26 9.26 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vanilloid receptor IC50 = 0.55 nM 9.26 Antagonistic activity against vanilloid receptor as concentration to reduce the ... 12639539

Literature References

PubMed DOI Target Context # Activities
12639539 10.1016/s0960-894x(02)01040-5 Vanilloid receptor 2

Data from ChEMBL 36 via Core Engine