Compound Detail
CHEMBL4531493
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COc1ncc(-c2ccc3ncc(-c4cn(CCN(C)C)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4531493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISJAKSKQWRYLNL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
3.30
ALogP
10
HBA
1
HBD
119.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human HCT116 cells harboring PIK3CA mutant assessed as redu... | 32069401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32069401 | 10.1021/acs.jmedchem.9b01736 | HCT-116 | 1 |
| 32069401 | 10.1021/acs.jmedchem.9b01736 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine