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Compound Detail

CHEMBL4513405

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

Basic Information

ChEMBL ID CHEMBL4513405
Phase Preclinical
Structure Type MOL
InChI Key VSSMIYHJVDZVQW-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
5.06
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.38
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 C27H22FN3O5S
MW 519.55
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.92 7.845 12.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.86 7.86 13.8 1
HeLa
CHEMBL399
 IC50 5.33 5.33 4650.0 1
A549
CHEMBL392
 IC50 5.23 5.23 5870.0 1
A-375
CHEMBL613859
 IC50 4.89 4.89 12870.0 1
MCF7
CHEMBL387
 IC50 4.81 4.81 15410.0 1
HCT-116
CHEMBL394
 IC50 4.64 4.64 22680.0 1
HepG2
CHEMBL395
 IC50 4.55 4.55 28270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 12.0 nM 7.92 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
Serine/threonine-protein kinase mTOR IC50 = 13.8 nM 7.86 Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue... 31228810
PI3-kinase p110-delta/p85-alpha IC50 = 17.0 nM 7.77 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t... 31228810
HeLa IC50 = 4650.0 nM 5.33 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
A549 IC50 = 5870.0 nM 5.23 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
A-375 IC50 = 12870.0 nM 4.89 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 15410.0 nM 4.81 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 22680.0 nM 4.64 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
HepG2 IC50 = 28270.0 nM 4.55 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