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Compound Detail

CHEMBL261608

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261608
Phase Preclinical
Structure Type BOTH
InChI Key AWLKNBWKVMBAKT-FDXPNMITSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

943.1
MW (Da)
3.08
ALogP
10
HBA
8
HBD
254.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H62N8O9
MW 943.11
Aromatic Rings 5
Heavy Atoms 69
NP-Likeness -0.18

Activity Summary

EC50 3 meas. best 7.51
Ki 3 meas. best 7.54
IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 7.54 7.54 29.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.51 7.29 31.0 2
Mu-type opioid receptor
CHEMBL270
 EC50 7.44 7.44 36.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 7.4 7.4 40.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.13 7.13 74.0 1
Substance-P receptor
CHEMBL249
 Ki 7.0 7.0 100.0 1
Substance-P receptor
CHEMBL4027
 Ki 6.57 6.57 270.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 150.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 29.0 nM 7.54 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 18266313
Delta-type opioid receptor EC50 = 31.0 nM 7.51 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 18266313
Mu-type opioid receptor EC50 = 36.0 nM 7.44 Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay 18266313
Delta-type opioid receptor IC50 = 40.0 nM 7.4 Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ... 18266313
Mu-type opioid receptor IC50 = 74.0 nM 7.13 Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i... 18266313
Delta-type opioid receptor EC50 = 85.0 nM 7.07 Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assa... 18266313
Substance-P receptor Ki = 100.0 nM 7.0 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 18266313
Substance-P receptor Ki = 270.0 nM 6.57 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells 18266313

Literature References

PubMed DOI Target Context # Activities
18266313 10.1021/jm070332f Delta-type opioid receptor 6
18266313 10.1021/jm070332f Mu-type opioid receptor 6
18266313 10.1021/jm070332f Substance-P receptor 5
18266313 10.1021/jm070332f Unchecked 2
18266313 10.1021/jm070332f No relevant target 1

Data from ChEMBL 36 via Core Engine