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Compound Detail

CHEMBL147075

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COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1N.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147075
Phase Preclinical
Structure Type MOL
InChI Key UWEWFILPTDZFPV-LNKPDPKZSA-N
Parent Compound CHEMBL359307
Active Moiety CHEMBL359307
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.19
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO4
MW 335.79
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.56

Activity Summary

IC50 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.17 6.355 68.0 2
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 68.0 nM 7.17 Growth inhibition of human MCF7 after 48 hrs by sulforhodamine B method 16124759
MCF7 IC50 = 2900.0 nM 5.54 Inhibitory activity against tubulin (1.0 mg/mL) assembly was determined 12570374
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of bovine brain tubulin assembly 16124759

Literature References

PubMed DOI Target Context # Activities
12570374 10.1021/jm020204l Unchecked 5
16124759 10.1021/np058033l Unchecked 4
12570374 10.1021/jm020204l MCF7 3
12570374 10.1021/jm020204l Tubulin alpha chain 2
16124759 10.1021/np058033l MCF7 2
12570374 10.1021/jm020204l P388 1

Data from ChEMBL 36 via Core Engine