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Compound Detail

CHEMBL4578498

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O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4578498
Phase Preclinical
Structure Type MOL
InChI Key IHAODVCPDZGDPI-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

509.0
MW (Da)
6.00
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18ClFN2O4S
MW 508.96
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.62

Activity Summary

IC50 6 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.62 4.62 23890.0 1
HepG2
CHEMBL395
 IC50 4.55 4.55 27830.0 1
A549
CHEMBL392
 IC50 4.5 4.5 31630.0 1
A-375
CHEMBL613859
 IC50 4.49 4.49 32450.0 1
HeLa
CHEMBL399
 IC50 4.46 4.46 35030.0 1
MCF7
CHEMBL387
 IC50 4.4 4.4 39810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 23890.0 nM 4.62 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
HepG2 IC50 = 27830.0 nM 4.55 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31228810
A549 IC50 = 31630.0 nM 4.5 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
A-375 IC50 = 32450.0 nM 4.49 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
HeLa IC50 = 35030.0 nM 4.46 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
MCF7 IC50 = 39810.0 nM 4.4 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810

Literature References

PubMed DOI Target Context # Activities
31228810 10.1016/j.ejmech.2019.06.021 PI3-kinase p110-delta/p85-alpha 2
31228810 10.1016/j.ejmech.2019.06.021 Serine/threonine-protein kinase mTOR 1
31228810 10.1016/j.ejmech.2019.06.021 A549 1
31228810 10.1016/j.ejmech.2019.06.021 HeLa 1
31228810 10.1016/j.ejmech.2019.06.021 HCT-116 1
31228810 10.1016/j.ejmech.2019.06.021 HepG2 1
31228810 10.1016/j.ejmech.2019.06.021 A-375 1
31228810 10.1016/j.ejmech.2019.06.021 MCF7 1

Data from ChEMBL 36 via Core Engine