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Compound Detail

CHEMBL608246

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CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608246
Phase Preclinical
Structure Type MOL
InChI Key SHXTYPBRXDOEOV-IFKAHUTRSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.01
ALogP
4
HBA
2
HBD
57.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O3
MW 416.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.29

Activity Summary

Ki 10 meas. best 8.41
EC50 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.41 8.235 3.9 4
Delta-type opioid receptor
CHEMBL269
 EC50 6.98 6.98 104.0 1
Kappa-type opioid receptor
CHEMBL3614
 Ki 6.54 6.54 286.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.54 6.34 288.4 2
Mu-type opioid receptor
CHEMBL270
 Ki 6.29 6.1967 515.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 3.9 nM 8.41 Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE d... 12431065
Delta-type opioid receptor Ki = 5.75 nM 8.24 Compound was evaluated for the binding affinity towards Opioid receptor delta 1 ... -
Delta-type opioid receptor Ki = 5.754 nM 8.24 Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... 15743203
Delta-type opioid receptor Ki = 8.81 nM 8.05 Compound was evaluated for the binding affinity towards Opioid receptor delta 1 ... -
Delta-type opioid receptor EC50 = 104.0 nM 6.98 Compound was evaluated in 3 determinations for the agonistic activity in the Opi... -
Kappa-type opioid receptor Ki = 286.0 nM 6.54 Compound was evaluated for the binding affinity towards Opioid receptor kappa 1 ... -
Kappa-type opioid receptor Ki = 288.4 nM 6.54 Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... 15743203
Mu-type opioid receptor Ki = 515.0 nM 6.29 Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO disp... 12431065
Mu-type opioid receptor Ki = 715.0 nM 6.15 Compound was evaluated for the binding affinity towards mu opioid receptor in ra... -
Mu-type opioid receptor Ki = 707.95 nM 6.15 Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... 15743203
Kappa-type opioid receptor Ki = 725.0 nM 6.14 Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 d... 12431065

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00599-9 Delta-type opioid receptor 3
12431065 10.1021/jm020940p Delta-type opioid receptor 1
12431065 10.1021/jm020940p Mu-type opioid receptor 1
12431065 10.1021/jm020940p Kappa-type opioid receptor 1
12431065 10.1021/jm020940p Opioid receptors; mu & delta 1
12431065 10.1021/jm020940p Unchecked 1
- 10.1016/S0960-894X(96)00599-9 Mu-type opioid receptor 1
- 10.1016/S0960-894X(96)00599-9 Kappa-type opioid receptor 1
- 10.1016/S0960-894X(96)00599-9 Opioid receptors; mu & delta 1
- 10.1016/S0960-894X(96)00599-9 Opioid receptors; delta & kappa 1
- 10.1016/S0960-894X(96)00599-9 Cavia porcellus 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