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Compound Detail

CHEMBL3354885

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COc1cc2c(cc1OC)CN(CC(=O)NCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354885
Phase Preclinical
Structure Type MOL
InChI Key PMXMKODCRGXRHW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
4.46
ALogP
5
HBA
1
HBD
55.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28FN3O3
MW 473.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 6.04
Ki 1 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.04 6.04 920.0 1
Unchecked
CHEMBL612545
 Ki 5.79 5.79 1623.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 920.0 nM 6.04 Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed a... 25462269
Unchecked Ki = 1623.0 nM 5.79 Displacement of [3H]DTG from rat liver sigma2 receptor by scintillation counting... 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