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Compound Detail

CHEMBL11590

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CCCN(CCC)CCc1cc(Br)cc(Br)c1OCCc1ccccc1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11590
Phase Preclinical
Structure Type MOL
InChI Key ADIYGXKJAHTEAK-UHFFFAOYSA-N
Parent Compound CHEMBL1178021
Active Moiety CHEMBL1178021
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.3
MW (Da)
6.50
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31Br2NO5
MW 573.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 6.11 6.11 774.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 774.0 nM 6.11 Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid r... 10090790

Literature References

PubMed DOI Target Context # Activities
10090790 10.1021/jm980212v Sigma non-opioid intracellular receptor 1 1
10090790 10.1021/jm980212v D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine