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Compound Detail

CHEMBL606925

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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606925
Phase Preclinical
Structure Type MOL
InChI Key YCVWSXMAEATMKR-HBMTYJCASA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.96
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO4
MW 445.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 1.33

Activity Summary

Ki 6 meas. best 9.96
IC50 3 meas. best 9.74
EC50 2 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.96 9.96 0.1 1
Mu-type opioid receptor
CHEMBL233
 IC50 9.74 9.74 0.2 3
Mu-type opioid receptor
CHEMBL233
 EC50 9.72 9.72 0.2 2
Mu-type opioid receptor
CHEMBL233
 Ki 9.7 9.7 0.2 3
Mu-type opioid receptor
CHEMBL270
 Ki 9.7 9.7 0.2 1
Delta-type opioid receptor
CHEMBL269
 Ki 9.59 9.59 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.11 nM 9.96 In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO... 12699394
Mu-type opioid receptor IC50 = 0.18 nM 9.74 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.18 nM 9.74 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.18 nM 9.74 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.19 nM 9.72 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.19 nM 9.72 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.2 nM 9.7 In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat gliom... 12699394
Mu-type opioid receptor Ki = 0.2 nM 9.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.2 nM 9.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.2 nM 9.7 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Delta-type opioid receptor Ki = 0.26 nM 9.59 In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat gl... 12699394

Literature References

PubMed DOI Target Context # Activities
12699394 10.1021/jm021118o Unchecked 3
12699394 10.1021/jm021118o Opioid receptor 2
12699394 10.1021/jm021118o Mu-type opioid receptor 1
12699394 10.1021/jm021118o Delta-type opioid receptor 1
12699394 10.1021/jm021118o Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine