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Compound Detail

CHEMBL5410817

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C[C@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410817
Phase Preclinical
Structure Type MOL
InChI Key XDJWETHIUZQSGZ-APWZRJJASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
3.17
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O2
MW 340.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 29.0 nM 7.54 Agonist activity at human mu opioid receptor stably transfected in CHO cells by ... 37414346

Literature References

PubMed DOI Target Context # Activities
37414346 10.1016/j.bmcl.2023.129405 ADMET 3
37414346 10.1016/j.bmcl.2023.129405 Mu-type opioid receptor 2

Data from ChEMBL 36 via Core Engine