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Compound Detail

CHEMBL458631

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458631
Phase Preclinical
Structure Type MOL
InChI Key SYOVEDOWOXNOJG-SVBPBHIXSA-N
6
Targets
15
Activities
4
Assay Types
0
PK Parameters
11
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 -0.53

Activity Summary

Ki 8 meas. best 10.51
IC50 3 meas. best 8.57
Kd 3 meas. best 9.3
EC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 10.51 10.51 0.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 10.51 10.51 0.0 3
Mu-type opioid receptor
CHEMBL233
 Ki 9.8 9.8 0.2 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.8 9.8 0.2 3
Delta-type opioid receptor
CHEMBL3222
 Kd 9.3 9.2667 0.5 3
Delta-type opioid receptor
CHEMBL3222
 IC50 8.57 8.57 2.7 1
Mu-type opioid receptor
CHEMBL4354
 EC50 8.57 8.57 2.7 1
Mu-type opioid receptor
CHEMBL4354
 IC50 8.57 8.57 2.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.031 nM 10.51 Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synapto... 11806723
Delta-type opioid receptor Ki = 0.031 nM 10.51 Binding affinity to delta opioid receptor 16789756
Delta-type opioid receptor Ki = 0.031 nM 10.51 Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... 18680274
Delta-type opioid receptor Ki = 0.031 nM 10.51 Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain... 19062273
Mu-type opioid receptor Ki = 0.16 nM 9.8 Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1 11806723
Mu-type opioid receptor Ki = 0.16 nM 9.8 Binding affinity to mu opioid receptor 16789756
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... 18680274
Mu-type opioid receptor Ki = 0.16 nM 9.8 Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain sy... 19062273
Delta-type opioid receptor Kd = 0.5012 nM 9.3 Antagonist activity at delta opioid receptor in mouse assessed as effect on elec... 19062273
Delta-type opioid receptor Kd = 0.5623 nM 9.25 Negative logarithm of the molar concentration required to double the agonist con... 11806723
Delta-type opioid receptor Kd = 0.5623 nM 9.25 Antagonist activity at delta opioid receptor in mouse vas deferens assessed as e... 18680274
Mu-type opioid receptor EC50 = 2.692 nM 8.57 Negative logarithm of the molar concentration of an agonist to produce 50% of th... 11806723
Mu-type opioid receptor IC50 = 2.69 nM 8.57 Agonist activity at mu opioid receptor by guinea pig ileum assay 16789756
Delta-type opioid receptor IC50 = 2.69 nM 8.57 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 18680274
Mu-type opioid receptor IC50 = 2.69 nM 8.57 Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibit... 19062273

Literature References

PubMed DOI Target Context # Activities
18680274 10.1021/jm800587e Delta-type opioid receptor 3
11806723 10.1021/jm010449i Delta-type opioid receptor 2
11806723 10.1021/jm010449i Mu-type opioid receptor 2
16789756 10.1021/jm0603264 Mu-type opioid receptor 2
19062273 10.1016/j.bmcl.2008.11.051 Delta-type opioid receptor 2
19062273 10.1016/j.bmcl.2008.11.051 Mu-type opioid receptor 2
16789756 10.1021/jm0603264 Opioid receptors; mu & delta 1
16789756 10.1021/jm0603264 Delta-type opioid receptor 1
18680274 10.1021/jm800587e Mu-type opioid receptor 1
18680274 10.1021/jm800587e Unchecked 1
19062273 10.1016/j.bmcl.2008.11.051 Unchecked 1

Data from ChEMBL 36 via Core Engine