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Compound Detail

CHEMBL4847168

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COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2nccs2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847168
Phase Preclinical
Structure Type MOL
InChI Key XUHMOSQRNCVDIH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
5.00
ALogP
7
HBA
0
HBD
62.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN2O4S
MW 438.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.66 7.66 22.0 1
Tubulin
CHEMBL2095182
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 22.0 nM 7.66 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure... 34052717
Tubulin IC50 = 780.0 nM 6.11 Inhibition of tubulin polymerization (unknown origin) assessed as reduction in t... 34052717

Literature References

PubMed DOI Target Context # Activities
34052717 10.1016/j.ejmech.2021.113532 Tubulin 2
34052717 10.1016/j.ejmech.2021.113532 MCF7 1

Data from ChEMBL 36 via Core Engine