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Compound Detail

CHEMBL3597216

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COc1cc(Sc2c(-c3ccccc3)[nH]c3c(Cl)cccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597216
Phase Preclinical
Structure Type MOL
InChI Key IWPQFBZPGRJZHN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
6.67
ALogP
4
HBA
1
HBD
43.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClNO3S
MW 425.94
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.49

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.3 7.3 50.0 1
HeLa
CHEMBL399
 IC50 7.12 7.12 76.0 1
Tubulin
CHEMBL2095182
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 50.0 nM 7.3 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... 26132075
HeLa IC50 = 76.0 nM 7.12 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 26132075
Tubulin IC50 = 1300.0 nM 5.89 Inhibition of tubulin (unknown origin) assembly preincubated for 15 mins followe... 26132075

Literature References

PubMed DOI Target Context # Activities
26132075 10.1021/acs.jmedchem.5b00310 HeLa 15
26132075 10.1021/acs.jmedchem.5b00310 Tubulin 2
26132075 10.1021/acs.jmedchem.5b00310 MCF7 1

Data from ChEMBL 36 via Core Engine