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Compound Detail

CHEMBL4588535

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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2cccc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588535
Phase Preclinical
Structure Type MOL
InChI Key IZWWEXYFPQMWAZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.39
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O4
MW 410.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.26

Activity Summary

EC50 1 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 10.85 10.85 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.014 nM 10.85 Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumul... 31749912

Literature References

PubMed DOI Target Context # Activities
31749912 10.1021/acsmedchemlett.9b00404 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine