Compound Detail
CHEMBL5405102
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COc1c(OCc2cccc([N+](=O)[O-])c2)ccc2c1N=C(NC(=O)c1ccc(N)nc1)N1CCN=C21
Basic Information
| ChEMBL ID | CHEMBL5405102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWAYXCQNGYCPDU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
2.65
ALogP
10
HBA
2
HBD
157.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha CHEMBL1075102 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha | IC50 | = | 7.0 | nM | 8.15 | Inhibition of N-terminal 6His-tagged PI3KC2alpha (299 to 1388 residues) (unknown... | 37819647 |
| Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta | IC50 | = | 43.0 | nM | 7.37 | Inhibition of N-terminal 6His-tagged PI3KC2beta (unknown origin) expressed in Es... | 37819647 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of p110alpha/p85 (unknown origin) expressed in baculovirus insect cel... | 37819647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37819647 | 10.1021/acs.jmedchem.3c01319 | Unchecked | 3 |
| 37819647 | 10.1021/acs.jmedchem.3c01319 | Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha | 1 |
| 37819647 | 10.1021/acs.jmedchem.3c01319 | Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta | 1 |
Data from ChEMBL 36 via Core Engine