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Compound Detail

CHEMBL1649938

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CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649938
Phase Preclinical
Structure Type MOL
InChI Key QVBNXGNXRIPRPX-QOEXFKEZSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

741.0
MW (Da)
3.83
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H56N6O6
MW 740.95
Aromatic Rings 3
Heavy Atoms 54
NP-Likeness -0.48

Activity Summary

EC50 4 meas. best 10.0
IC50 4 meas. best 9.42
Ki 2 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 10.0 10.0 0.1 2
Mu-type opioid receptor
CHEMBL270
 EC50 9.96 9.955 0.1 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.74 9.74 0.2 1
Delta-type opioid receptor
CHEMBL236
 IC50 9.42 9.42 0.4 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.41 9.41 0.4 1
Delta-type opioid receptor
CHEMBL3222
 IC50 9.16 9.16 0.7 1
Mu-type opioid receptor
CHEMBL270
 IC50 9.06 9.06 0.9 1
Mu-type opioid receptor
CHEMBL4354
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.1 nM 10.0 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Delta-type opioid receptor EC50 = 0.1 nM 10.0 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Mu-type opioid receptor EC50 = 0.11 nM 9.96 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Mu-type opioid receptor EC50 = 0.1122 nM 9.95 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Delta-type opioid receptor Ki = 0.18 nM 9.74 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Delta-type opioid receptor IC50 = 0.3802 nM 9.42 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Mu-type opioid receptor Ki = 0.39 nM 9.41 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Delta-type opioid receptor IC50 = 0.69 nM 9.16 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 21128594
Mu-type opioid receptor IC50 = 0.871 nM 9.06 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Mu-type opioid receptor IC50 = 1.6 nM 8.8 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 21128594

Literature References

PubMed DOI Target Context # Activities
21128594 10.1021/jm100982d Delta-type opioid receptor 6
21128594 10.1021/jm100982d Mu-type opioid receptor 6

Data from ChEMBL 36 via Core Engine