Compound Detail
CHEMBL4520088
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C[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4520088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIKOUZAURDUGPE-GFCCVEGCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
3.75
ALogP
7
HBA
2
HBD
116.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.72 | 5.72 | 1905.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 5.4 | 5.4 | 3990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 62.0 | nM | 7.21 | Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid s... | 30878826 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 1905.0 | nM | 5.72 | Inhibition of His-tagged recombinant human full length PI3K p110gamma expressed ... | 30878826 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 3990.0 | nM | 5.4 | Inhibition of His6-tagged recombinant full length human N-terminal PI3Kbeta expr... | 30878826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30878826 | 10.1016/j.ejmech.2019.03.005 | Unchecked | 3 |
| 30878826 | 10.1016/j.ejmech.2019.03.005 | PI3-kinase p110-delta/p85-alpha | 1 |
| 30878826 | 10.1016/j.ejmech.2019.03.005 | SU-DHL-6 | 1 |
| 30878826 | 10.1016/j.ejmech.2019.03.005 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 30878826 | 10.1016/j.ejmech.2019.03.005 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 30878826 | 10.1016/j.ejmech.2019.03.005 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine