Compound Detail
CHEMBL5639918
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Basic Information
| ChEMBL ID | CHEMBL5639918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHRDCLZTHCOWGQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
1.98
ALogP
9
HBA
4
HBD
142.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| JeKo-1 CHEMBL4296445 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.38 | 5.38 | 4200.0 | 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 | = | 2.4 | nM | 8.62 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 37948955 |
| JeKo-1 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human JeKo-1 cells incubated for 48 hrs by re... | 37948955 |
| HL-60 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human HL-60 cells incubated for 48 hrs by res... | 37948955 |
| MM1.S | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human MM1.S cells incubated for 48 hrs by res... | 37948955 |
| MDA-MB-231 | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human MDA-MB-231 cells incubated for 48 hrs b... | 37948955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37948955 | 10.1016/j.ejmech.2023.115915 | JeKo-1 | 30 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Unchecked | 2 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Histone deacetylase 1 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Histone deacetylase 2 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Histone deacetylase 3 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | MM1.S | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | HL-60 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | MDA-MB-231 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | L02 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine