Compound Detail
CHEMBL3953591
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O=C(C1CCNCC1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3953591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRHCECZVFGFNHG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
1.63
ALogP
10
HBA
1
HBD
104.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 5.49 | 5.49 | 3210.0 | 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 delta isoform | IC50 | = | 330.0 | nM | 6.48 | Inhibition of PI3Kdelta (unknown origin) expressed in Escherichia coli-infected ... | 27387421 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 3210.0 | nM | 5.49 | Inhibition of PI3Kbeta (unknown origin) expressed in Escherichia coli-infected f... | 27387421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27387421 | 10.1016/j.ejmech.2016.06.010 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 27387421 | 10.1016/j.ejmech.2016.06.010 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
Data from ChEMBL 36 via Core Engine