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Compound Detail

CHEMBL424400

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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424400
Phase Preclinical
Structure Type MOL
InChI Key WVDFBNIWZBEDNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
2.73
ALogP
6
HBA
0
HBD
87.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O5
MW 463.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 1200.0 nM 5.92 In vitro binding activity against opioid receptor mu using [3H]DAGO) as radiolig... 1847432

Literature References

PubMed DOI Target Context # Activities
1847432 10.1021/jm00106a051 Rattus norvegicus 8
1847432 10.1021/jm00106a051 Mu-type opioid receptor 1
1847432 10.1021/jm00106a051 Kappa-type opioid receptor 1
1847432 10.1021/jm00106a051 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine