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Compound Detail

CHEMBL415543

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

Basic Information

ChEMBL ID CHEMBL415543
Phase Preclinical
Structure Type MOL
InChI Key RGILFXFPQZTYDK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
5.41
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.23
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 C27H32N2O2S
MW 448.63
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vanilloid receptor
CHEMBL2096684
 IC50 9.49 9.49 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vanilloid receptor IC50 = 0.32 nM 9.49 Antagonistic activity against vanilloid receptor as concentration to reduce the ... 12639539
Vanilloid receptor IC50 = 0.32 nM 9.49 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 4

Data from ChEMBL 36 via Core Engine