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Compound Detail

CHEMBL3759292

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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 CHEMBL3759292
Phase Preclinical
Structure Type MOL
InChI Key SYOVEDOWOXNOJG-RRPNLBNLSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
2
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 4 meas. best 10.51
EC50 2 meas. best 8.59
Kd 2 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.51 9.15 0.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.82 9.81 0.2 2
Delta-type opioid receptor
CHEMBL3222
 Kd 9.25 9.2 0.6 2
Delta-type opioid receptor
CHEMBL3222
 EC50 8.59 8.59 2.6 1
Mu-type opioid receptor
CHEMBL4354
 EC50 7.5 7.5 31.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.031 nM 10.51 Binding affinity at mu opioid receptor (unknown origin) 26656913
Delta-type opioid receptor Ki = 0.1514 nM 9.82 Displacement of [3H]DPN from human delta opioid receptor expressed in CHO cells ... 26656913
Delta-type opioid receptor Ki = 0.16 nM 9.8 Binding affinity at delta opioid receptor (unknown origin) 26656913
Delta-type opioid receptor Kd = 0.5623 nM 9.25 Antagonist activity at delta-opioid receptor in mouse vas deferens 26656913
Delta-type opioid receptor Kd = 0.7079 nM 9.15 Antagonist activity at delta-opioid receptor in mouse vas deferens assessed as i... 26656913
Delta-type opioid receptor EC50 = 2.57 nM 8.59 Agonist activity at delta-opioid receptor in mouse vas deferens 26656913
Mu-type opioid receptor Ki = 16.22 nM 7.79 Displacement of [3H]DPN from human mu opioid receptor expressed in CHO cells by ... 26656913
Mu-type opioid receptor EC50 = 31.62 nM 7.5 Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... 26656913

Literature References

PubMed DOI Target Context # Activities
26656913 10.1016/j.ejmech.2015.11.028 Delta-type opioid receptor 6
26656913 10.1016/j.ejmech.2015.11.028 Mu-type opioid receptor 3

Data from ChEMBL 36 via Core Engine