Compound Detail
CHEMBL4216218
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C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL4216218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAHOFRAHNZADFH-LLVKDONJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
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 |
Activity Summary
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 223.0 | nM | 6.65 | Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... | 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