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Compound Detail

CHEMBL4461794

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O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461794
Phase Preclinical
Structure Type MOL
InChI Key IHVAMMVRATWGQU-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
4.23
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.56
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 C22H17ClFN3O4S
MW 473.91
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.49

Activity Summary

IC50 9 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.21 7.14 62.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.57 6.57 267.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4330.0 1
HeLa
CHEMBL399
 IC50 5.14 5.14 7180.0 1
HepG2
CHEMBL395
 IC50 5.07 5.07 8510.0 1
HCT-116
CHEMBL394
 IC50 4.91 4.91 12410.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16740.0 1
A-375
CHEMBL613859
 IC50 4.66 4.66 21810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 62.0 nM 7.21 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 86.0 nM 7.07 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 267.0 nM 6.57 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
A549 IC50 = 4330.0 nM 5.36 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
HeLa IC50 = 7180.0 nM 5.14 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
HepG2 IC50 = 8510.0 nM 5.07 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31228810
HCT-116 IC50 = 12410.0 nM 4.91 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
MCF7 IC50 = 16740.0 nM 4.78 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
A-375 IC50 = 21810.0 nM 4.66 Antiproliferative activity against human A375 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