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Compound Detail

CHEMBL4475948

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Cc1ccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475948
Phase Preclinical
Structure Type MOL
InChI Key WXSMEPYWUUUTDX-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

524.0
MW (Da)
5.71
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.34
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 C26H19ClFN3O4S
MW 523.97
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.60

Activity Summary

IC50 9 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.43 8.41 3.7 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.71 7.71 19.4 1
A549
CHEMBL392
 IC50 4.51 4.51 30900.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32640.0 1
HeLa
CHEMBL399
 IC50 4.49 4.49 32330.0 1
HCT-116
CHEMBL394
 IC50 4.46 4.46 34320.0 1
A-375
CHEMBL613859
 IC50 4.41 4.41 38860.0 1
HepG2
CHEMBL395
 IC50 4.4 4.4 39580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 3.7 nM 8.43 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 4.1 nM 8.39 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 19.4 nM 7.71 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
A549 IC50 = 30900.0 nM 4.51 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
HeLa IC50 = 32330.0 nM 4.49 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
MCF7 IC50 = 32640.0 nM 4.49 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 34320.0 nM 4.46 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A-375 IC50 = 38860.0 nM 4.41 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
HepG2 IC50 = 39580.0 nM 4.4 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