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Compound Detail

CHEMBL4444508

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COc1ncc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444508
Phase Preclinical
Structure Type MOL
InChI Key WSUQCYUTOFLIDY-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

540.0
MW (Da)
5.41
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19ClFN3O5S
MW 539.97
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.62

Activity Summary

IC50 9 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.9 7.9 12.6 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.75 7.705 18.0 2
HeLa
CHEMBL399
 IC50 5.32 5.32 4830.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8350.0 1
HepG2
CHEMBL395
 IC50 4.75 4.75 17930.0 1
HCT-116
CHEMBL394
 IC50 4.72 4.72 19240.0 1
A-375
CHEMBL613859
 IC50 4.62 4.62 24080.0 1
MCF7
CHEMBL387
 IC50 4.56 4.56 27560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 12.6 nM 7.9 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 18.0 nM 7.75 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 22.0 nM 7.66 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
HeLa IC50 = 4830.0 nM 5.32 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
A549 IC50 = 8350.0 nM 5.08 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
HepG2 IC50 = 17930.0 nM 4.75 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31228810
HCT-116 IC50 = 19240.0 nM 4.72 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A-375 IC50 = 24080.0 nM 4.62 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 27560.0 nM 4.56 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