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Compound Detail

CHEMBL519586

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

Basic Information

ChEMBL ID CHEMBL519586
Phase Preclinical
Structure Type MOL
InChI Key ICQAPXGAHLOZFW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.69
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.53
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 C21H21NO5
MW 367.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.04

Activity Summary

IC50 8 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 8.68 8.68 2.1 1
KB
CHEMBL398
 IC50 8.54 8.4975 2.9 4
NCI-H460
CHEMBL396
 IC50 8.44 8.44 3.6 1
HT-29
CHEMBL384
 IC50 7.81 7.81 15.4 1
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 2.1 nM 8.68 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 2.9 nM 8.54 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 3.1 nM 8.51 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-TAX50 ce... 19053773
KB IC50 = 3.3 nM 8.48 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce... 19053773
KB IC50 = 3.5 nM 8.46 Growth inhibition of human KB-7D cells overexpressing multidrug resistant associ... 19053773
NCI-H460 IC50 = 3.6 nM 8.44 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 19053773
HT-29 IC50 = 15.4 nM 7.81 Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay 19053773
Unchecked IC50 = 2400.0 nM 5.62 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