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Compound Detail

CHEMBL514774

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O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514774
Phase Preclinical
Structure Type MOL
InChI Key KOXWKZKLXNZQAO-ZLPBPMGLSA-N
6
Targets
17
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.18
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.63
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 C29H33NO4
MW 459.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.18

Activity Summary

Ki 12 meas. best 10.21
IC50 3 meas. best 10.1
EC50 2 meas. best 10.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.21 10.025 0.1 4
Mu-type opioid receptor
CHEMBL233
 EC50 10.12 10.12 0.1 2
Mu-type opioid receptor
CHEMBL233
 IC50 10.1 10.1 0.1 3
Mu-type opioid receptor
CHEMBL270
 Ki 9.47 9.47 0.3 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.39 9.39 0.4 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.39 9.355 0.4 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.32 9.32 0.5 1
Unchecked
CHEMBL612545
 Ki 9.32 9.32 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.061 nM 10.21 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.075 nM 10.12 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.075 nM 10.12 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.079 nM 10.1 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.079 nM 10.1 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 0.079 nM 10.1 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.34 nM 9.47 In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat gliom... 12699394
Mu-type opioid receptor Ki = 0.34 nM 9.47 Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain me... 21235243
Mu-type opioid receptor Ki = 0.34 nM 9.47 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 19253983
Kappa-type opioid receptor Ki = 0.41 nM 9.39 In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO... 12699394
Kappa-type opioid receptor Ki = 0.41 nM 9.39 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 19253983
Delta-type opioid receptor Ki = 0.41 nM 9.39 Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-D... 21235243
Delta-type opioid receptor Ki = 0.48 nM 9.32 In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat gl... 12699394
Delta-type opioid receptor Ki = 0.48 nM 9.32 Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... 19253983
Unchecked Ki = 0.48 nM 9.32 Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... 21235243

Literature References

PubMed DOI Target Context # Activities
12699394 10.1021/jm021118o Unchecked 3
21235243 10.1021/jm101211p Unchecked 3
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
12699394 10.1021/jm021118o Opioid receptors; mu and delta 1
12699394 10.1021/jm021118o Opioid receptor 1
19253983 10.1021/jm8012272 Mu-type opioid receptor 1
19253983 10.1021/jm8012272 Delta-type opioid receptor 1
19253983 10.1021/jm8012272 Kappa-type opioid receptor 1
21235243 10.1021/jm101211p Mu-type opioid receptor 1
21235243 10.1021/jm101211p Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine