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Compound Detail

CHEMBL447657

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447657
Phase Preclinical
Structure Type MOL
InChI Key YCLJBRKKEVTLPL-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.81
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.67
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 C21H20O6
MW 368.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.25

Activity Summary

IC50 8 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.09 7.91 8.2 4
NCI-H460
CHEMBL396
 IC50 7.9 7.9 12.6 1
MKN-45
CHEMBL614354
 IC50 7.68 7.68 21.0 1
HT-29
CHEMBL384
 IC50 7.58 7.58 26.3 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 8.2 nM 8.09 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 11.0 nM 7.96 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce... 19053773
NCI-H460 IC50 = 12.6 nM 7.9 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 15.0 nM 7.82 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-TAX50 ce... 19053773
KB IC50 = 16.9 nM 7.77 Growth inhibition of human KB-7D cells overexpressing multidrug resistant associ... 19053773
MKN-45 IC50 = 21.0 nM 7.68 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 19053773
HT-29 IC50 = 26.3 nM 7.58 Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay 19053773
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of tubulin polymerization after 30 mins 19053773

Literature References

PubMed DOI Target Context # Activities
19053773 10.1021/jm8008635 KB 4
19053773 10.1021/jm8008635 Unchecked 2
19053773 10.1021/jm8008635 NCI-H460 1
19053773 10.1021/jm8008635 HT-29 1
19053773 10.1021/jm8008635 MKN-45 1
19053773 10.1021/jm8008635 ADMET 1

Data from ChEMBL 36 via Core Engine