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Compound Detail

CHEMBL610798

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CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610798
Phase Preclinical
Structure Type MOL
InChI Key OMUSJJBIQWMCAN-DYOOUZMRSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.79
ALogP
4
HBA
2
HBD
57.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O3
MW 456.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.02

Activity Summary

Ki 7 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.1 8.73 0.8 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.02 9.02 1.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.41 6.94 38.9 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.23 7.05 58.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.7943 nM 9.1 Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... 15743203
Delta-type opioid receptor Ki = 0.96 nM 9.02 The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudat... 12431065
Delta-type opioid receptor Ki = 4.4 nM 8.36 Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE d... 12431065
Mu-type opioid receptor Ki = 38.9 nM 7.41 Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... 15743203
Kappa-type opioid receptor Ki = 58.88 nM 7.23 Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... 15743203
Kappa-type opioid receptor Ki = 134.0 nM 6.87 Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 d... 12431065
Mu-type opioid receptor Ki = 340.0 nM 6.47 Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO disp... 12431065

Literature References

PubMed DOI Target Context # Activities
12431065 10.1021/jm020940p Delta-type opioid receptor 2
12431065 10.1021/jm020940p Mu-type opioid receptor 2
12431065 10.1021/jm020940p Kappa-type opioid receptor 2
12431065 10.1021/jm020940p Opioid receptors; mu & delta 1
12431065 10.1021/jm020940p Unchecked 1
15743203 10.1021/jm049117e Delta-type opioid receptor 1
15743203 10.1021/jm049117e Mu-type opioid receptor 1
15743203 10.1021/jm049117e Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine