Compound Detail
CHEMBL4216036
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Basic Information
| ChEMBL ID | CHEMBL4216036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZUKNYDUTHNUOU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.46
ALogP
8
HBA
3
HBD
124.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.51 | 6.51 | 307.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.58 | 5.58 | 2630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 22.0 | nM | 7.66 | Inhibition of BTK (unknown origin) | 28131712 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 307.0 | nM | 6.51 | Inhibition of PI3Kdelta (unknown origin) | 28131712 |
| Serine/threonine-protein kinase ATR | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammali... | 28131712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Tyrosine-protein kinase BTK | 1 |
| 28131712 | 10.1016/j.bmcl.2017.01.045 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine