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Compound Detail

CHEMBL1649939

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

Basic Information

ChEMBL ID CHEMBL1649939
Phase Preclinical
Structure Type MOL
InChI Key DFQPGELUWSIWCI-PDHQKIGBSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

683.9
MW (Da)
4.72
ALogP
6
HBA
4
HBD
145.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H53N5O5
MW 683.89
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.39

Activity Summary

EC50 4 meas. best 8.73
IC50 4 meas. best 9.16
Ki 2 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.44 9.44 0.4 1
Mu-type opioid receptor
CHEMBL270
 IC50 9.16 9.16 0.7 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.96 8.96 1.1 1
Mu-type opioid receptor
CHEMBL270
 EC50 8.73 8.725 1.9 2
Delta-type opioid receptor
CHEMBL236
 IC50 8.62 8.62 2.4 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.55 8.55 2.8 2
Mu-type opioid receptor
CHEMBL4354
 IC50 8.33 8.33 4.7 1
Delta-type opioid receptor
CHEMBL3222
 IC50 8.07 8.07 8.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.36 nM 9.44 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Mu-type opioid receptor IC50 = 0.6918 nM 9.16 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Delta-type opioid receptor Ki = 1.1 nM 8.96 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Mu-type opioid receptor EC50 = 1.862 nM 8.73 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Mu-type opioid receptor EC50 = 1.9 nM 8.72 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Delta-type opioid receptor IC50 = 2.399 nM 8.62 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Delta-type opioid receptor EC50 = 2.818 nM 8.55 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Delta-type opioid receptor EC50 = 2.8 nM 8.55 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Mu-type opioid receptor IC50 = 4.7 nM 8.33 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 21128594
Delta-type opioid receptor IC50 = 8.5 nM 8.07 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 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