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Compound Detail

CHEMBL3894852

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COc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3894852
Phase Preclinical
Structure Type MOL
InChI Key QKOIGHMQPMERGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.75
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.45
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 C24H19NO5
MW 401.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.89 6.89 129.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 129.0 nM 6.89 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