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Compound Detail

CHEMBL4464790

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O=C(/C=C/c1cccs1)c1cc2c(o1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464790
Phase Preclinical
Structure Type MOL
InChI Key MPFICVBIEUQUCK-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.01
ALogP
5
HBA
0
HBD
64.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10O4S
MW 334.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.82 5.82 1520.0 1
U-251
CHEMBL615022
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1520.0 nM 5.82 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30472602
U-251 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human U251 cells after 72 hrs by MTT assay 30472602

Literature References

PubMed DOI Target Context # Activities
31814956 10.1039/C9MD00295B Mycobacterium tuberculosis 1
30472602 10.1016/j.ejmech.2018.10.067 HepG2 1
30472602 10.1016/j.ejmech.2018.10.067 U-251 1
30472602 10.1016/j.ejmech.2018.10.067 PC-3 1
30472602 10.1016/j.ejmech.2018.10.067 CT26 1
30472602 10.1016/j.ejmech.2018.10.067 HT-29 1

Data from ChEMBL 36 via Core Engine