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Compound Detail

CHEMBL607213

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COc1cc(CCC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607213
Phase Preclinical
Structure Type MOL
InChI Key ZLRXOWWEHKSJGC-MOPGFXCFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
3.51
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H36N2O4
MW 404.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 5.57 5.57 2670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 2670.0 nM 5.57 Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand 2172538

Literature References

PubMed DOI Target Context # Activities
2172538 10.1021/jm00173a030 Kappa-type opioid receptor 2
2172538 10.1021/jm00173a030 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine