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Compound Detail

CHEMBL4519698

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O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519698
Phase Preclinical
Structure Type MOL
InChI Key KPIDGWGWXJVEHJ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

544.4
MW (Da)
6.05
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.31
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 C25H16Cl2FN3O4S
MW 544.39
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.7 8.595 2.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.85 7.85 14.1 1
A549
CHEMBL392
 IC50 4.67 4.67 21590.0 1
HCT-116
CHEMBL394
 IC50 4.55 4.55 27910.0 1
A-375
CHEMBL613859
 IC50 4.51 4.51 30560.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32770.0 1
HepG2
CHEMBL395
 IC50 4.47 4.47 33930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 2.0 nM 8.7 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 3.2 nM 8.49 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 14.1 nM 7.85 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
A549 IC50 = 21590.0 nM 4.67 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 27910.0 nM 4.55 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A-375 IC50 = 30560.0 nM 4.51 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 32770.0 nM 4.49 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
HepG2 IC50 = 33930.0 nM 4.47 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 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