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Compound Detail

CHEMBL4548662

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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CC(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548662
Phase Preclinical
Structure Type MOL
InChI Key BHIYWXAOQDVJSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.32
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4
MW 408.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.63

Activity Summary

EC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.2 nM 9.7 Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumul... 31749912

Literature References

PubMed DOI Target Context # Activities
31749912 10.1021/acsmedchemlett.9b00404 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine