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Compound Detail

CHEMBL4529195

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

Basic Information

ChEMBL ID CHEMBL4529195
Phase Preclinical
Structure Type MOL
InChI Key GDASEEYSUSMTQA-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
3.83
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22FN3O5S
MW 471.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.61

Activity Summary

IC50 9 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.44 8.44 3.6 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.75 7.545 18.0 2
HeLa
CHEMBL399
 IC50 5.55 5.55 2790.0 1
A549
CHEMBL392
 IC50 5.31 5.31 4920.0 1
A-375
CHEMBL613859
 IC50 5.0 5.0 9950.0 1
MCF7
CHEMBL387
 IC50 4.77 4.77 16950.0 1
HCT-116
CHEMBL394
 IC50 4.72 4.72 19210.0 1
HepG2
CHEMBL395
 IC50 4.43 4.43 37190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 3.6 nM 8.44 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 = 45.3 nM 7.34 Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t... 31228810
HeLa IC50 = 2790.0 nM 5.55 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31228810
A549 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31228810
A-375 IC50 = 9950.0 nM 5.0 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31228810
MCF7 IC50 = 16950.0 nM 4.77 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31228810
HCT-116 IC50 = 19210.0 nM 4.72 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31228810
HepG2 IC50 = 37190.0 nM 4.43 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