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Compound Detail

CHEMBL4454229

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COc1ccc(C(=O)c2ccc3[nH]cc(C(=O)c4ccc(OC)cc4OC)c3c2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454229
Phase Preclinical
Structure Type MOL
InChI Key CJTMGJGXFVQRAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.67
ALogP
7
HBA
1
HBD
96.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25NO7
MW 475.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.16 4.16 68700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 68700.0 nM 4.16 Cytotoxicity against human NCI-H460/MX20 cells assessed as inhibition of cell vi... 31302589

Literature References

PubMed DOI Target Context # Activities
31302589 10.1016/j.ejmech.2019.06.066 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
31302589 10.1016/j.ejmech.2019.06.066 NCI-H460 2
31302589 10.1016/j.ejmech.2019.06.066 Unchecked 2

Data from ChEMBL 36 via Core Engine