Compound Detail
CHEMBL5568998
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Basic Information
| ChEMBL ID | CHEMBL5568998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWBFDRIULHQKMP-OKILXGFUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
3.87
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Kd 1 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1-phosphatidylinositol 3-phosphate 5-kinase CHEMBL1938222 | Kd | 8.78 | 8.78 | 1.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1-phosphatidylinositol 3-phosphate 5-kinase | Kd | = | 1.65 | nM | 8.78 | Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant i... | 38117948 |
| MDA-MB-231 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38117948 |
| HeLa | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 38117948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38117948 | 10.1021/acs.jmedchem.3c01039 | MDA-MB-231 | 4 |
| 38117948 | 10.1021/acs.jmedchem.3c01039 | HeLa | 4 |
| 38117948 | 10.1021/acs.jmedchem.3c01039 | 1-phosphatidylinositol 3-phosphate 5-kinase | 1 |
Data from ChEMBL 36 via Core Engine