Compound Detail
CHEMBL4210822
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CC(C)S(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4210822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDYWKKDTYJYIFF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.79
ALogP
8
HBA
1
HBD
111.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| T47D CHEMBL614361 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.36 | 6.36 | 437.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 58.0 | nM | 7.24 | Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... | 30034607 |
| T47D | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta... | 30034607 |
| Unchecked | IC50 | = | 430.0 | nM | 6.37 | Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati... | 30034607 |
| MCF7 | IC50 | = | 437.0 | nM | 6.36 | Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan... | 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 |
Data from ChEMBL 36 via Core Engine