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Compound Detail

CHEMBL208683

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208683
Phase Preclinical
Structure Type MOL
InChI Key HAQFBGNRXYPSQF-SVBPBHIXSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
2.26
ALogP
5
HBA
4
HBD
124.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4O4
MW 514.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.29

Activity Summary

IC50 4 meas. best 7.29
Ki 4 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.34 9.34 0.5 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.34 9.34 0.5 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.96 7.96 11.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.96 7.96 11.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.29 7.29 51.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 6.08 6.08 830.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.46 nM 9.34 Binding affinity to mu opioid receptor 16789756
Mu-type opioid receptor Ki = 0.46 nM 9.34 Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain sy... 19062273
Delta-type opioid receptor Ki = 11.0 nM 7.96 Binding affinity to delta opioid receptor 16789756
Delta-type opioid receptor Ki = 11.0 nM 7.96 Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain... 19062273
Mu-type opioid receptor IC50 = 51.0 nM 7.29 Agonist activity at mu opioid receptor by guinea pig ileum assay 16789756
Mu-type opioid receptor IC50 = 51.0 nM 7.29 Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibit... 19062273
Delta-type opioid receptor IC50 = 830.0 nM 6.08 Agonist activity at delta opioid receptor by mouse vas deferens assay 16789756
Delta-type opioid receptor IC50 = 830.0 nM 6.08 Agonist activity at delta opioid receptor in mouse assessed as inhibition of ele... 19062273

Literature References

PubMed DOI Target Context # Activities
16789756 10.1021/jm0603264 Mu-type opioid receptor 2
16789756 10.1021/jm0603264 Delta-type opioid receptor 2
19062273 10.1016/j.bmcl.2008.11.051 Mu-type opioid receptor 2
19062273 10.1016/j.bmcl.2008.11.051 Delta-type opioid receptor 2
16789756 10.1021/jm0603264 Opioid receptors; mu & delta 1
19062273 10.1016/j.bmcl.2008.11.051 Unchecked 1

Data from ChEMBL 36 via Core Engine