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Compound Detail

CHEMBL4206442

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C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206442
Phase Preclinical
Structure Type MOL
InChI Key RAHOFRAHNZADFH-NSHDSACASA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
2.40
ALogP
8
HBA
1
HBD
111.3
PSA (Ų)
0.75
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 C19H22F3N5O3S
MW 457.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.58

Activity Summary

IC50 8 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.05 8.05 9.0 1
MCF7
CHEMBL387
 IC50 6.95 6.95 112.0 1
T47D
CHEMBL614361
 IC50 6.89 6.89 129.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.79 6.79 164.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.71 6.71 197.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.58 6.58 264.0 1
Unchecked
CHEMBL612545
 IC50 6.26 6.26 546.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.67 5.67 2120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 9.0 nM 8.05 Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... 30034607
MCF7 IC50 = 112.0 nM 6.95 Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan... 30034607
T47D IC50 = 129.0 nM 6.89 Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta... 30034607
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 164.0 nM 6.79 Inhibition of recombinant human full-length His-tagged p110gamma expressed in ba... 30034607
PI3-kinase p110-delta/p85-alpha IC50 = 197.0 nM 6.71 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/rec... 30034607
PI3K p110 beta/p85 alpha IC50 = 264.0 nM 6.58 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/reco... 30034607
Unchecked IC50 = 546.0 nM 6.26 Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati... 30034607
Serine/threonine-protein kinase mTOR IC50 = 2120.0 nM 5.67 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 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