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Compound Detail

CHEMBL4462475

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C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1cccc2ccccc12)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462475
Phase Preclinical
Structure Type MOL
InChI Key QVMZBGVJETTXAK-UWJYYQICSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
4.30
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3OS
MW 395.57
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

EC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 6.34 6.34 455.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 455.6 nM 6.34 Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells asse... 31550662
Mu-type opioid receptor EC50 = 455.6 nM 6.34 Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells asse... 31550662

Literature References

PubMed DOI Target Context # Activities
31550662 10.1016/j.ejmech.2019.111701 Mu-type opioid receptor 2

Data from ChEMBL 36 via Core Engine