Compound Detail
CHEMBL4091875
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C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4091875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNKLUXSZXIDIAN-NWDGAFQWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
3.79
ALogP
7
HBA
1
HBD
109.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.15 | 7.925 | 7.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.24 | 5.24 | 5700.0 | 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 | = | 7.0 | nM | 8.15 | Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i... | 28209465 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i... | 28209465 |
| Jurkat | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human Jurkat cells | 28209465 |
| LNCaP | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against human LNCAP cells | 28209465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Unchecked | 4 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 3 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Liver | 3 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 1A2 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 2B6 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 2C8 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 2C9 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 2C19 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 2D6 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Cytochrome P450 3A4 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | LNCaP | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Jurkat | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Voltage-gated L-type calcium channel | 1 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine