Compound Detail
CHEMBL5417402
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COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCCCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5417402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATFNIKAGKLDHJX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
4.01
ALogP
11
HBA
1
HBD
132.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.88 | 8.88 | 1.3 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1.33 | nM | 8.88 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 36586298 |
| HT-29 | IC50 | = | 1740.0 | nM | 5.76 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 36586298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36586298 | 10.1016/j.ejmech.2022.115030 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 36586298 | 10.1016/j.ejmech.2022.115030 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine