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Compound Detail

CHEMBL3929244

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COc1ccc(C(=O)CN2C(=O)C(c3ccccc3)=C(c3ccc(OC)c(OC)c3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929244
Phase Preclinical
Structure Type MOL
InChI Key LLZSUOCCHGNDLW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.87
ALogP
6
HBA
0
HBD
82.1
PSA (Ų)
0.38
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 C27H23NO6
MW 457.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.27 7.27 53.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 53.2 nM 7.27 Inhibition of P-gp in human MDA435/LCC6MDR cells assessed as potentiation of pac... 27750197

Literature References

PubMed DOI Target Context # Activities
27750197 10.1016/j.ejmech.2016.09.070 Unchecked 2
27750197 10.1016/j.ejmech.2016.09.070 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine