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Compound Detail

CHEMBL339320

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CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339320
Phase Preclinical
Structure Type BOTH
InChI Key SNEMTHOGAFLXTE-OLAIZJASSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

764.9
MW (Da)
1.06
ALogP
10
HBA
8
HBD
229.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H44N6O8S2
MW 764.93
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness 0.89

Activity Summary

IC50 8 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 IC50 10.8 10.8 0.0 2
Delta-type opioid receptor
CHEMBL269
 IC50 8.85 8.85 1.4 2
Mu-type opioid receptor
CHEMBL2858
 IC50 7.08 7.08 83.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.08 7.08 82.7 1
Mu-type opioid receptor
CHEMBL270
 IC50 6.55 6.55 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 0.016 nM 10.8 Inhibitory potency against Opioid receptor delta 1 was determined in electricall... 9397176
Delta-type opioid receptor IC50 = 0.016 nM 10.8 Inhibitory concentration against delta opioid receptor of electrically induced s... 8289188
Delta-type opioid receptor IC50 = 1.4 nM 8.85 Inhibition of binding of radioligand [3H][p-Cl-phe]-DPDPE to Opioid receptor del... 9397176
Delta-type opioid receptor IC50 = 1.4 nM 8.85 Binding affinity towards delta opioid receptor was determined in rat brain using... 8289188
Mu-type opioid receptor IC50 = 83.0 nM 7.08 Inhibitory potency against Opioid receptor mu 1 was determined in electrically i... 9397176
Mu-type opioid receptor IC50 = 82.7 nM 7.08 Inhibitory concentration against electrically evoked contractions of guinea pig ... 8289188
Mu-type opioid receptor IC50 = 280.0 nM 6.55 Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat bra... 9397176
Mu-type opioid receptor IC50 = 280.0 nM 6.55 Binding affinity towards mu opioid receptor was determined in rat brain using [3... 8289188

Literature References

PubMed DOI Target Context # Activities
9397176 10.1021/jm9704762 Delta-type opioid receptor 2
9397176 10.1021/jm9704762 Mu-type opioid receptor 2
9397176 10.1021/jm9704762 Opioid receptors; mu & delta 2
8289188 10.1021/jm00027a018 Delta-type opioid receptor 2
8289188 10.1021/jm00027a018 Mu-type opioid receptor 2
8289188 10.1021/jm00027a018 Opioid receptors; mu & delta 1
8289188 10.1021/jm00027a018 Unchecked 1

Data from ChEMBL 36 via Core Engine