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Compound Detail

CHEMBL4584781

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COc1ccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4584781
Phase Preclinical
Structure Type MOL
InChI Key UUMBEPOHYKDRGD-UHFFFAOYSA-N
7
Targets
8
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)
0.33
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 -1.48

Activity Summary

IC50 8 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.37 8.895 0.4 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.7 7.7 19.8 1
HeLa
CHEMBL399
 IC50 5.08 5.08 8320.0 1
A549
CHEMBL392
 IC50 4.52 4.52 30350.0 1
HCT-116
CHEMBL394
 IC50 4.52 4.52 30110.0 1
A-375
CHEMBL613859
 IC50 4.49 4.49 32720.0 1
MCF7
CHEMBL387
 IC50 4.44 4.44 36030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.43 nM 9.37 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 3.8 nM 8.42 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 19.8 nM 7.7 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
HeLa IC50 = 8320.0 nM 5.08 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
A549 IC50 = 30350.0 nM 4.52 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 30110.0 nM 4.52 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
A-375 IC50 = 32720.0 nM 4.49 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 36030.0 nM 4.44 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