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Compound Detail

CHEMBL4443157

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CC(C)N1C(=O)COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443157
Phase Preclinical
Structure Type MOL
InChI Key RPUTVWSAKNSGLH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.43
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21FN2O4S
MW 440.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

IC50 4 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.65 4.65 22580.0 1
HeLa
CHEMBL399
 IC50 4.64 4.64 22650.0 1
MCF7
CHEMBL387
 IC50 4.58 4.58 26030.0 1
A549
CHEMBL392
 IC50 4.53 4.53 29350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 22580.0 nM 4.65 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
HeLa IC50 = 22650.0 nM 4.64 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
MCF7 IC50 = 26030.0 nM 4.58 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
A549 IC50 = 29350.0 nM 4.53 Antiproliferative activity against human A549 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