Compound Detail
CHEMBL4127267
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NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4127267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWPCKGHHUUVZBJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
635.7
MW (Da)
0.96
ALogP
14
HBA
1
HBD
155.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 7.94 | 7.94 | 11.5 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 1.3 | nM | 8.89 | Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e... | 28835793 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 11.5 | nM | 7.94 | Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha e... | 28835793 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 140.0 | nM | 6.85 | Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed ... | 28835793 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 214.0 | nM | 6.67 | Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay | 28835793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835793 | 10.1021/acsmedchemlett.7b00111 | PI3-kinase p110-delta/p85-alpha | 1 |
| 28835793 | 10.1021/acsmedchemlett.7b00111 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 28835793 | 10.1021/acsmedchemlett.7b00111 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 28835793 | 10.1021/acsmedchemlett.7b00111 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine