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Compound Detail

CHEMBL103062

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COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103062
Phase Preclinical
Structure Type MOL
InChI Key GBUWWCAJZNCFFA-AUWJEWJLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.49
ALogP
6
HBA
1
HBD
80.9
PSA (Ų)
0.64
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 C19H19NO5
MW 341.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

IC50 3 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.63 7.63 23.5 1
Tubulin
CHEMBL2094134
 IC50 5.3 5.3 5000.0 1
Tubulin
CHEMBL2095182
 IC50 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 23.5 nM 7.63 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 5000.0 nM 5.3 Inhibitory activity against tubulin polymerization 9685242
Tubulin IC50 = 5011.87 nM 5.3 Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells -

Literature References

PubMed DOI Target Context # Activities
26257861 10.1039/c4md00478g NON-PROTEIN TARGET 23
- 10.1007/s00044-012-0212-x Brontispa longissima 2
26257861 10.1039/c4md00478g MV4-11 1
26257861 10.1039/c4md00478g ACHN 1
26257861 10.1039/c4md00478g KM12 1
26257861 10.1039/c4md00478g HT-29 1
26257861 10.1039/c4md00478g NCI-H522 1
26257861 10.1039/c4md00478g NCI-H23 1
26257861 10.1039/c4md00478g A549 1
26257861 10.1039/c4md00478g CCRF-CEM 1
26257861 10.1039/c4md00478g K562 1
26257861 10.1039/c4md00478g SR 1
26257861 10.1039/c4md00478g Unchecked 1
9685242 10.1021/jm980101w Colon 26 1
26257861 10.1039/c4md00478g MDA-MB-468 1
26257861 10.1039/c4md00478g MDA-MB-231 1
26257861 10.1039/c4md00478g MCF7 1
26257861 10.1039/c4md00478g CAKI-1 1
- 10.1007/s00044-012-0327-0 Tubulin 1
19530698 10.1021/jm900321u Colon 26 1

Data from ChEMBL 36 via Core Engine