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Compound Detail

CHEMBL155892

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C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155892
Phase Preclinical
Structure Type MOL
InChI Key LZXRQLIIMYJZDA-UETOGOEVSA-N
7
Targets
12
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
5.48
ALogP
4
HBA
1
HBD
47.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34FN3O2
MW 487.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.93

Activity Summary

Ki 6 meas. best 9.74
EC50 4 meas. best 9.1
IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.74 8.84 0.2 2
Mu-type opioid receptor
CHEMBL270
 Ki 9.74 9.0667 0.2 3
Kappa-type opioid receptor
CHEMBL3614
 Ki 9.34 9.34 0.5 1
Mus musculus
CHEMBL375
 EC50 9.1 8.35 0.8 2
Mu-type opioid receptor
CHEMBL4354
 IC50 9.0 9.0 1.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.47 8.47 3.4 1
Cavia porcellus
CHEMBL369
 EC50 8.47 7.11 3.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.18 nM 9.74 Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from... 12570383
Mu-type opioid receptor Ki = 0.18 nM 9.74 Displacement of [3H]DPDPE from mu opioid receptor in albino Sprague-Dawley rat a... 26656913
Mu-type opioid receptor Ki = 0.46 nM 9.34 Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes 12570383
Kappa-type opioid receptor Ki = 0.46 nM 9.34 Displacement of [3H]DAMGO from kappa opioid receptor in albino Sprague-Dawley ra... 26656913
Mus musculus EC50 = 0.79 nM 9.1 Inhibition of the electrically induced muscle contractions was determined using ... 12570383
Mu-type opioid receptor IC50 = 1.0 nM 9.0 Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... 26656913
Cavia porcellus EC50 = 3.4 nM 8.47 Inhibition of the electrically induced muscle contractions was determined using ... 12570383
Delta-type opioid receptor IC50 = 3.4 nM 8.47 Antagonist activity at human delta opioid receptor in CD1 mouse assessed as elec... 26656913
Mu-type opioid receptor Ki = 7.56 nM 8.12 Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes 12570383
Delta-type opioid receptor Ki = 11.39 nM 7.94 Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from... 12570383
Mus musculus EC50 = 25.3 nM 7.6 Inhibition of the electrically induced muscle contractions was determined using ... 12570383
Cavia porcellus EC50 = 1800.0 nM 5.75 Inhibition of the electrically induced muscle contractions was determined using ... 12570383

Literature References

PubMed DOI Target Context # Activities
12570383 10.1021/jm020395s Mus musculus 2
12570383 10.1021/jm020395s Cavia porcellus 2
12570383 10.1021/jm020395s Delta-type opioid receptor 2
12570383 10.1021/jm020395s Mu-type opioid receptor 2
26656913 10.1016/j.ejmech.2015.11.028 Mu-type opioid receptor 2
26656913 10.1016/j.ejmech.2015.11.028 Kappa-type opioid receptor 1
26656913 10.1016/j.ejmech.2015.11.028 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine