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Compound Detail

CHEMBL595972

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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595972
Phase Preclinical
Structure Type BOTH
InChI Key ANZXICRKKYOVMY-SZOBAZRNSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

586.7
MW (Da)
-0.67
ALogP
8
HBA
7
HBD
205.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N6O6S
MW 586.72
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.27

Activity Summary

IC50 8 meas. best 8.9
Ki 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.3 9.3 0.5 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.18 9.18 0.7 2
Mu-type opioid receptor
CHEMBL270
 IC50 8.9 8.9 1.3 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.86 8.86 1.4 1
Cavia porcellus
CHEMBL369
 IC50 8.6 8.07 2.5 2
Mus musculus
CHEMBL375
 IC50 8.38 8.38 4.2 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.76 7.555 17.4 2
Delta-type opioid receptor
CHEMBL3222
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.5 nM 9.3 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells 19762245
Mu-type opioid receptor Ki = 0.5 nM 9.3 Displacement of [3H]DPDPE from rat mu opioid receptor 20617791
Delta-type opioid receptor Ki = 0.66 nM 9.18 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 19762245
Delta-type opioid receptor Ki = 0.66 nM 9.18 Displacement of [3H]DPDPE from human delta opioid receptor 20617791
Mu-type opioid receptor IC50 = 1.259 nM 8.9 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells 19762245
Delta-type opioid receptor IC50 = 1.38 nM 8.86 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 19762245
Cavia porcellus IC50 = 2.5 nM 8.6 Inhibition of twitches in guinea pig ileum 6312044
Mus musculus IC50 = 4.2 nM 8.38 Inhibitory effect was measured on mouse vas deferens 1714957
Mu-type opioid receptor IC50 = 17.4 nM 7.76 Mu opioid receptor agonist activity as inhibition of electrically stimulated mys... 7154002
Cavia porcellus IC50 = 29.0 nM 7.54 Inhibitory effect was measured on guinea pig ileum for maximal contraction 1714957
Delta-type opioid receptor IC50 = 36.0 nM 7.44 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 19762245
Mu-type opioid receptor IC50 = 45.0 nM 7.35 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 19762245

Literature References

PubMed DOI Target Context # Activities
19762245 10.1016/j.bmc.2009.08.035 Mu-type opioid receptor 3
19762245 10.1016/j.bmc.2009.08.035 Delta-type opioid receptor 3
7154002 10.1021/jm00354a006 Mu-type opioid receptor 2
6312044 10.1021/jm00364a016 Cavia porcellus 2
1714957 10.1021/jm00112a018 Cavia porcellus 2
1714957 10.1021/jm00112a018 Mus musculus 2
1714957 10.1021/jm00112a018 Unchecked 1
20617791 10.1021/jm100157m Delta-type opioid receptor 1
20617791 10.1021/jm100157m Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine