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Compound Detail

CHEMBL1649943

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CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649943
Phase Preclinical
Structure Type MOL
InChI Key KLGSIEGKQXHQIC-VECIQGBVSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

733.3
MW (Da)
3.31
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H49ClN6O6
MW 733.31
Aromatic Rings 3
Heavy Atoms 52
NP-Likeness -0.73

Activity Summary

EC50 4 meas. best 9.8
IC50 4 meas. best 9.52
Ki 2 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.85 9.85 0.1 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.85 9.85 0.1 1
Delta-type opioid receptor
CHEMBL236
 EC50 9.8 9.795 0.2 2
Delta-type opioid receptor
CHEMBL236
 IC50 9.52 9.52 0.3 1
Mu-type opioid receptor
CHEMBL270
 EC50 9.51 9.485 0.3 2
Mu-type opioid receptor
CHEMBL270
 IC50 9.41 9.41 0.4 1
Delta-type opioid receptor
CHEMBL3222
 IC50 9.15 9.15 0.7 1
Mu-type opioid receptor
CHEMBL4354
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Mu-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Delta-type opioid receptor EC50 = 0.16 nM 9.8 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Delta-type opioid receptor EC50 = 0.1622 nM 9.79 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Delta-type opioid receptor IC50 = 0.302 nM 9.52 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Mu-type opioid receptor EC50 = 0.31 nM 9.51 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Mu-type opioid receptor EC50 = 0.3467 nM 9.46 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Mu-type opioid receptor IC50 = 0.389 nM 9.41 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Delta-type opioid receptor IC50 = 0.7 nM 9.15 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 21128594
Mu-type opioid receptor IC50 = 2.6 nM 8.59 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
21128594 10.1021/jm100982d Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine