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Compound Detail

CHEMBL3354879

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COc1cc2c(cc1OC)CN(CC(=O)NC1CCCc3c(OC)cccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354879
Phase Preclinical
Structure Type MOL
InChI Key XMRRSJYVQYHFOP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.26
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O4
MW 410.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.76

Activity Summary

EC50 1 meas. best 5.0
Ki 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.75 5.75 1800.0 1
Unchecked
CHEMBL612545
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1800.0 nM 5.75 Displacement of [3H]DTG from rat liver sigma2 receptor by scintillation counting... 25462269
Unchecked EC50 = 10000.0 nM 5.0 Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed a... 25462269

Literature References

PubMed DOI Target Context # Activities
25462269 10.1016/j.ejmech.2014.10.082 Unchecked 2
25462269 10.1016/j.ejmech.2014.10.082 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine