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Compound Detail

CHEMBL4460772

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COc1ncc(-c2ccc3c(c2)NC(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460772
Phase Preclinical
Structure Type MOL
InChI Key AEWXDIJJSLVFGC-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.03
ALogP
6
HBA
2
HBD
106.6
PSA (Ų)
0.65
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 C20H16FN3O5S
MW 429.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

IC50 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.52 6.41 300.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.2 6.2 635.0 1
HepG2
CHEMBL395
 IC50 5.18 5.18 6590.0 1
HeLa
CHEMBL399
 IC50 5.15 5.15 7110.0 1
A549
CHEMBL392
 IC50 5.09 5.09 8070.0 1
HCT-116
CHEMBL394
 IC50 4.6 4.6 24900.0 1
A-375
CHEMBL613859
 IC50 4.58 4.58 26330.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 300.0 nM 6.52 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 500.0 nM 6.3 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 635.0 nM 6.2 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
HepG2 IC50 = 6590.0 nM 5.18 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31228810
HeLa IC50 = 7110.0 nM 5.15 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
A549 IC50 = 8070.0 nM 5.09 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 24900.0 nM 4.6 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A-375 IC50 = 26330.0 nM 4.58 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 32270.0 nM 4.49 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