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Compound Detail

CHEMBL507585

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COc1ccc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507585
Phase Preclinical
Structure Type MOL
InChI Key LUWPTZQNYSSOGP-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
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 Small molecule
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 -0.04

Activity Summary

IC50 5 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.33 6.33 462.0 1
KB
CHEMBL398
 IC50 6.29 6.285 510.0 2
HT-29
CHEMBL384
 IC50 6.26 6.26 548.0 1
NCI-H460
CHEMBL396
 IC50 6.14 6.14 716.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 462.0 nM 6.33 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 510.0 nM 6.29 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 530.0 nM 6.28 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce... 19053773
HT-29 IC50 = 548.0 nM 6.26 Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay 19053773
NCI-H460 IC50 = 716.0 nM 6.14 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 19053773

Literature References

PubMed DOI Target Context # Activities
19053773 10.1021/jm8008635 KB 2
19053773 10.1021/jm8008635 NCI-H460 1
19053773 10.1021/jm8008635 HT-29 1
19053773 10.1021/jm8008635 MKN-45 1

Data from ChEMBL 36 via Core Engine