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Compound Detail

CHEMBL216956

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2N)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216956
Phase Preclinical
Structure Type MOL
InChI Key ONFPNROXTUMLBU-ALCCZGGFSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.06
ALogP
6
HBA
2
HBD
89.0
PSA (Ų)
0.62
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 C18H22N2O4
MW 330.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.38

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.52 7.44 30.0 2
MKN-45
CHEMBL614354
 IC50 7.52 7.52 30.0 1
HT-29
CHEMBL384
 IC50 7.4 7.4 40.0 1
NCI-H460
CHEMBL396
 IC50 7.39 7.39 41.0 1
TSGH 9201
CHEMBL614787
 IC50 7.37 7.37 43.0 1
Tubulin
CHEMBL2095182
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 30.0 nM 7.52 Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... 17034147
MKN-45 IC50 = 30.0 nM 7.52 Antiproliferative activity against human MKN45 cell line by methylene blue dye a... 17034147
HT-29 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HT29 cell line by methylene blue dye as... 17034147
NCI-H460 IC50 = 41.0 nM 7.39 Antiproliferative activity against human H460 cell line by methylene blue dye as... 17034147
TSGH 9201 IC50 = 43.0 nM 7.37 Antiproliferative activity against human TSGH stomach carcinoma cell line by met... 17034147
KB IC50 = 44.0 nM 7.36 Antiproliferative activity against human KB cell line by methylene blue dye assa... 17034147
Tubulin IC50 = 1800.0 nM 5.75 Inhibition of tubulin polymerization 17034147

Literature References

PubMed DOI Target Context # Activities
17034147 10.1021/jm060616k Tubulin 2
17034147 10.1021/jm060616k KB 2
17034147 10.1021/jm060616k NCI-H460 1
17034147 10.1021/jm060616k HT-29 1
17034147 10.1021/jm060616k TSGH 9201 1
17034147 10.1021/jm060616k MKN-45 1

Data from ChEMBL 36 via Core Engine