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Compound Detail

CHEMBL352616

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Cc1cc(O)cc(C)c1CC(N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352616
Phase Preclinical
Structure Type MOL
InChI Key FSTJDHFKDBURPU-VGOKPJQXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
3.25
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O3
MW 451.61
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 10.0 nM 8.0 Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... 7908696

Literature References

PubMed DOI Target Context # Activities
7908696 10.1021/jm00033a005 Mus musculus 2
7908696 10.1021/jm00033a005 Opioid receptor 1

Data from ChEMBL 36 via Core Engine