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Compound Detail

CHEMBL4439843

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COc1ccc2[nH]cc(C(=O)c3ccccc3OC)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439843
Phase Preclinical
Structure Type MOL
InChI Key WIDPILVQAKHGSE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
3.42
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO3
MW 281.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.33 4.33 46200.0 1
Unchecked
CHEMBL612545
 IC50 4.21 4.21 61900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 46200.0 nM 4.33 Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell viabili... 31302589
Unchecked IC50 = 61900.0 nM 4.21 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 NCI-H460 2
31302589 10.1016/j.ejmech.2019.06.066 Unchecked 2
31302589 10.1016/j.ejmech.2019.06.066 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine