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Compound Detail

CHEMBL540269

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Br.CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540269
Phase Preclinical
Structure Type MOL
InChI Key HGFXQNAKEAIAGD-LHQVTTINSA-N
Parent Compound CHEMBL372664
Active Moiety CHEMBL372664
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
1.40
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.85
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 C18H22BrNO4
MW 396.28
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.16

Activity Summary

IC50 2 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 0.08 nM 10.1 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809

Literature References

PubMed DOI Target Context # Activities
6094809 10.1021/jm00378a009 Mus musculus 5
6094809 10.1021/jm00378a009 Opioid receptor 3
6094809 10.1021/jm00378a009 Oryctolagus cuniculus 2

Data from ChEMBL 36 via Core Engine