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Compound Detail

CHEMBL102702

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COc1ccc(/C=C(/CO)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102702
Phase Preclinical
Structure Type MOL
InChI Key LQOLFNXNDJUKFX-DHDCSXOGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.25
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22O5
MW 330.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.37

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 6.44 6.44 363.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 363.0 nM 6.44 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242

Literature References

PubMed DOI Target Context # Activities
9685242 10.1021/jm980101w Colon 26 1
9685242 10.1021/jm980101w Tubulin 1

Data from ChEMBL 36 via Core Engine