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Compound Detail

CHEMBL5411716

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Cc1cc(O)ccc1C[C@@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411716
Phase Preclinical
Structure Type MOL
InChI Key JYYYIRBLSXSARS-RRPUWOKSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.27
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O2
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.13

Activity Summary

EC50 1 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 9.48 9.48 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.33 nM 9.48 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