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Compound Detail

CHEMBL6067767

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

Basic Information

ChEMBL ID CHEMBL6067767
Phase Preclinical
Structure Type MOL
InChI Key PNSGSIISNKYAEX-RLKRXGNBSA-N
1
Targets
8
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
3.81
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N2O4
MW 494.68
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 1.20

Activity Summary

IC50 3 meas. best 8.8
Ki 3 meas. best 9.11
EC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.11 9.11 0.8 3
Mu-type opioid receptor
CHEMBL233
 IC50 8.8 8.8 1.6 3
Mu-type opioid receptor
CHEMBL233
 EC50 8.74 8.74 1.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.77 nM 9.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.77 nM 9.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.77 nM 9.11 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.6 nM 8.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.6 nM 8.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.6 nM 8.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 1.8 nM 8.74 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 1.8 nM 8.74 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -

Data from ChEMBL 36 via Core Engine