Compound Detail
CHEMBL458333
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COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL458333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAQLNQYCCKYWJX-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
6.22
ALogP
9
HBA
2
HBD
89.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 8.52 | 8.11 | 3.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | Ki | 5.94 | 5.94 | 1160.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 5.8 | 5.8 | 1590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | Ki | = | 0.04 | nM | 10.4 | Inhibition of LCK | 18993068 |
| Tyrosine-protein kinase BTK | Ki | = | 0.25 | nM | 9.6 | Inhibition of BTK | 18993068 |
| Activated CDC42 kinase 1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 ce... | 18993068 |
| Activated CDC42 kinase 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells | 18993068 |
| Tyrosine-protein kinase JAK3 | Ki | = | 170.0 | nM | 6.77 | Inhibition of Jak3 | 18993068 |
| Angiopoietin-1 receptor | Ki | = | 1160.0 | nM | 5.94 | Inhibition of Tie2 | 18993068 |
| Vascular endothelial growth factor receptor 2 | Ki | = | 1590.0 | nM | 5.8 | Inhibition of KDR | 18993068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Activated CDC42 kinase 1 | 2 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Tyrosine-protein kinase Lck | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Tyrosine-protein kinase BTK | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Vascular endothelial growth factor receptor 2 | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Angiopoietin-1 receptor | 1 |
| 18993068 | 10.1016/j.bmcl.2008.10.092 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine