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Compound Detail

CHEMBL17884

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CC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17884
Phase Preclinical
Structure Type MOL
InChI Key QAPLLQSUWNDGSK-QXAKKESOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.58
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO
MW 283.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.02

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 210.0 nM 6.68 50% Inhibition of stereospecific [3H]-naltrexone (10e-9 M) binding towards opiat... 2863378

Literature References

PubMed DOI Target Context # Activities
2863378 10.1021/jm00147a009 Mus musculus 4
2863378 10.1021/jm00147a009 Opioid receptor 1

Data from ChEMBL 36 via Core Engine