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Compound Detail

CHEMBL5398451

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CCC(=O)N(CC(C)N1CCN(c2cccc(C)c2)CC1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398451
Phase Preclinical
Structure Type MOL
InChI Key CKHCRLHSBKARTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.34
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.84

Activity Summary

EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 6.4 6.4 394.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 394.3 nM 6.4 Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells a... 38015878

Literature References

PubMed DOI Target Context # Activities
38015878 10.1021/acs.jmedchem.3c01637 Mu-type opioid receptor 1
38015878 10.1021/acs.jmedchem.3c01637 Mus musculus 1

Data from ChEMBL 36 via Core Engine