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Compound Detail

CHEMBL267205

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COc1ccc(CCN(CCCc2ccc(O)c(OC)c2)/C(S)=N/CCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267205
Phase Preclinical
Structure Type MOL
InChI Key GAKHEHJZGWQGTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
5.42
ALogP
4
HBA
2
HBD
54.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O3S
MW 478.66
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vanilloid receptor
CHEMBL2096684
 IC50 9.14 9.14 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vanilloid receptor IC50 = 0.72 nM 9.14 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