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Compound Detail

CHEMBL6067766

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CO[C@@]12CC[C@@]3(CC1[C@](C)(O)CCc1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6067766
Phase Preclinical
Structure Type MOL
InChI Key WTGSHWLSWVFVAH-XJCWGSDTSA-N
1
Targets
8
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

521.7
MW (Da)
5.06
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.53
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39NO4S
MW 521.72
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.96

Activity Summary

IC50 3 meas. best 9.55
Ki 3 meas. best 9.37
EC50 2 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 9.55 9.55 0.3 3
Mu-type opioid receptor
CHEMBL233
 EC50 9.46 9.46 0.3 2
Mu-type opioid receptor
CHEMBL233
 Ki 9.37 9.37 0.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.28 nM 9.55 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.35 nM 9.46 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.35 nM 9.46 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.43 nM 9.37 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.43 nM 9.37 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.43 nM 9.37 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine