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Compound Detail

CHEMBL5435711

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

Basic Information

ChEMBL ID CHEMBL5435711
Phase Preclinical
Structure Type MOL
InChI Key YNPXJROTBZABQG-FPOVZHCZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
3.56
ALogP
3
HBA
3
HBD
64.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O2
MW 369.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 56.0 nM 7.25 Antagonist activity at human mu opioid receptor stably transfected in CHO cells ... 37414346

Literature References

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

Data from ChEMBL 36 via Core Engine