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Compound Detail

CHEMBL235106

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235106
Phase Preclinical
Structure Type MOL
InChI Key YICNJKARNVERTG-LNMMVMNESA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

642.8
MW (Da)
1.43
ALogP
7
HBA
6
HBD
165.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H46N6O5
MW 642.80
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.48

Activity Summary

EC50 4 meas. best 6.9
IC50 4 meas. best 7.52
Ki 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 7.85 7.85 14.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.85 7.85 14.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 7.52 7.52 30.2 1
Delta-type opioid receptor
CHEMBL236
 IC50 7.51 7.51 30.9 1
Mu-type opioid receptor
CHEMBL270
 EC50 6.9 6.9 125.0 2
Mu-opioid receptor
CHEMBL5430
 IC50 6.8 6.8 160.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.42 6.42 380.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.29 6.29 510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 14.0 nM 7.85 Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10... 17927164
Mu-type opioid receptor Ki = 14.0 nM 7.85 Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cell... 17927164
Mu-type opioid receptor IC50 = 30.2 nM 7.52 Displacement of [3H]DAMGO from rat mu-opioid receptor transfected in HN9.10 cell... 17927164
Delta-type opioid receptor IC50 = 30.9 nM 7.51 Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10... 17927164
Mu-type opioid receptor EC50 = 125.89 nM 6.9 Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins ... 17927164
Mu-type opioid receptor EC50 = 125.0 nM 6.9 Agonist activity at rat mu-opioid receptor expressed in CHO cells after 90 mins ... 17927164
Mu-opioid receptor IC50 = 160.0 nM 6.8 Agonist activity at guinea pig mu-opioid receptor by GPI assay 17927164
Delta-type opioid receptor IC50 = 380.0 nM 6.42 Agonist activity at mouse delta-opioid receptor by MVD assay 17927164
Delta-type opioid receptor EC50 = 512.86 nM 6.29 Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 ... 17927164
Delta-type opioid receptor EC50 = 510.0 nM 6.29 Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 ... 17927164

Literature References

PubMed DOI Target Context # Activities
17927164 10.1021/jm061465o Delta-type opioid receptor 6
17927164 10.1021/jm061465o Mu-type opioid receptor 5
17927164 10.1021/jm061465o Unchecked 2
17927164 10.1021/jm061465o Mu-opioid receptor 1

Data from ChEMBL 36 via Core Engine