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Compound Detail

CHEMBL522004

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O=S(=O)(Cc1ccc(Cl)cc1)N1CCC2(CC1)CC(c1ccccc1)c1ccccc1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522004
Phase Preclinical
Structure Type MOL
InChI Key RYIVBMOXQBHRDY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
5.62
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClNO3S
MW 468.02
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 500.0 nM 6.3 Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells 18788723

Literature References

PubMed DOI Target Context # Activities
18788723 10.1021/jm8008986 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine