Compound Detail
CHEMBL5398514
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COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5398514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRZLZHMPGMTLSG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
668.7
MW (Da)
2.12
ALogP
13
HBA
2
HBD
170.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.98 | 4.98 | 10420.0 | 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 | = | 5.21 | nM | 8.28 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 36586298 |
| HT-29 | IC50 | = | 10420.0 | nM | 4.98 | 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