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Compound Detail

CHEMBL5399543

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Cc1ccc(C(=O)c2sc3cc(F)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399543
Phase Preclinical
Structure Type MOL
InChI Key LORPMLOKMAZOOA-WUXMJOGZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
6.78
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19FO4S
MW 446.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 200.0 nM 6.7 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 Unchecked 7
37019030 10.1016/j.ejmech.2023.115324 ADMET 6
37019030 10.1016/j.ejmech.2023.115324 MCF7 4
37019030 10.1016/j.ejmech.2023.115324 Mus musculus 2
37019030 10.1016/j.ejmech.2023.115324 Ishikawa 1

Data from ChEMBL 36 via Core Engine