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Compound Detail

CHEMBL4555875

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COc1ccc(C(=O)c2c(OC)ccc3cc(OC)ccc23)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555875
Phase Preclinical
Structure Type MOL
InChI Key LREOHAXINPDOAZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.11
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O5
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.08 4.08 84000.0 1
NCI-H460
CHEMBL396
 IC50 4.06 4.06 86200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 84000.0 nM 4.08 Cytotoxicity against human NCI-H460/MX20 cells assessed as inhibition of cell vi... 31302589
NCI-H460 IC50 = 86200.0 nM 4.06 Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell viabili... 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