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Compound Detail

CHEMBL4215969

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CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215969
Phase Preclinical
Structure Type MOL
InChI Key QOFAEMKKSYNAQU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
2.01
ALogP
8
HBA
1
HBD
111.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20F3N5O3S
MW 443.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.87

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.89 7.89 13.0 1
T47D
CHEMBL614361
 IC50 6.78 6.78 167.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.62 6.62 240.0 1
MCF7
CHEMBL387
 IC50 6.55 6.55 283.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.54 6.54 288.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.5 6.5 314.0 1
Unchecked
CHEMBL612545
 IC50 6.5 6.5 319.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.78 5.78 1680.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.86 mL.min-1.kg-1 Homo sapiens
CL 185.15 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 13.0 nM 7.89 Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... 30034607
T47D IC50 = 167.0 nM 6.78 Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta... 30034607
PI3-kinase p110-delta/p85-alpha IC50 = 240.0 nM 6.62 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/rec... 30034607
MCF7 IC50 = 283.0 nM 6.55 Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan... 30034607
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 288.0 nM 6.54 Inhibition of recombinant human full-length His-tagged p110gamma expressed in ba... 30034607
Unchecked IC50 = 319.0 nM 6.5 Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati... 30034607
PI3K p110 beta/p85 alpha IC50 = 314.0 nM 6.5 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/reco... 30034607
Serine/threonine-protein kinase mTOR IC50 = 1680.0 nM 5.78 Inhibition of recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 r... 30034607

Literature References

PubMed DOI Target Context # Activities
30034607 10.1021/acsmedchemlett.8b00167 ADMET 2
30034607 10.1021/acsmedchemlett.8b00167 PI3-kinase p110-alpha/p85-alpha 1
30034607 10.1021/acsmedchemlett.8b00167 Unchecked 1
30034607 10.1021/acsmedchemlett.8b00167 T47D 1
30034607 10.1021/acsmedchemlett.8b00167 MCF7 1
30034607 10.1021/acsmedchemlett.8b00167 PI3K p110 beta/p85 alpha 1
30034607 10.1021/acsmedchemlett.8b00167 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30034607 10.1021/acsmedchemlett.8b00167 PI3-kinase p110-delta/p85-alpha 1
30034607 10.1021/acsmedchemlett.8b00167 Serine/threonine-protein kinase mTOR 1
30034607 10.1021/acsmedchemlett.8b00167 Serine/threonine-protein kinase ATR 1

Data from ChEMBL 36 via Core Engine