Compound Detail
CHEMBL5288492
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CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(=O)(=O)C3CC3)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL5288492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTAXIHMISZQRAG-RUZDIDTESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.03
ALogP
8
HBA
2
HBD
134.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha CHEMBL1795194 | IC50 | 7.52 | 6.56 | 30.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... | 34699202 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 150.0 | nM | 6.82 | Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... | 34699202 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... | 34699202 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 3360.0 | nM | 5.47 | Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... | 34699202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | 5 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | No relevant target | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine