Compound Detail
CHEMBL4210320
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Basic Information
| ChEMBL ID | CHEMBL4210320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPAWIEAHHPWPAU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
1.52
ALogP
8
HBA
1
HBD
111.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1513.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.78 | 5.78 | 1668.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 4.85 | 4.85 | 13980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 189.0 | nM | 6.72 | Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... | 30034607 |
| MCF7 | IC50 | = | 1513.0 | nM | 5.82 | Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan... | 30034607 |
| T47D | IC50 | = | 1668.0 | nM | 5.78 | Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta... | 30034607 |
| Unchecked | IC50 | = | 3010.0 | nM | 5.52 | Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati... | 30034607 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 13980.0 | nM | 4.85 | 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