Compound Detail
CHEMBL4530810
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COCC(=O)N1CCC(Nc2cc(-c3ncnc4c3CN(c3cnc(OC)c(C)c3)CC4)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4530810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHYXQDJPSRURDD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.86
ALogP
9
HBA
1
HBD
105.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell CHEMBL614701 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 580.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell | IC50 | = | 7.9 | nM | 8.1 | Antiproliferative activity against anti-IgM antibody-stimulated BALB/c mouse B c... | 30755348 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 9.2 | nM | 8.04 | Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40... | 30755348 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 h... | 30755348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30755348 | 10.1016/j.bmc.2019.02.001 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 30755348 | 10.1016/j.bmc.2019.02.001 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 30755348 | 10.1016/j.bmc.2019.02.001 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 30755348 | 10.1016/j.bmc.2019.02.001 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 30755348 | 10.1016/j.bmc.2019.02.001 | B-cell | 1 |
| 30755348 | 10.1016/j.bmc.2019.02.001 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine