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Compound Detail

CHEMBL5409866

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Cc1cc(F)ccc1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409866
Phase Preclinical
Structure Type MOL
InChI Key IXGWYFDWRFHSDJ-NYYWCZLTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
6.61
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16F2O4S
MW 450.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 360.0 nM 6.44 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37019030

Literature References

PubMed DOI Target Context # Activities
37019030 10.1016/j.ejmech.2023.115324 MCF7 1
37019030 10.1016/j.ejmech.2023.115324 Ishikawa 1
37019030 10.1016/j.ejmech.2023.115324 Unchecked 1

Data from ChEMBL 36 via Core Engine