Compound Detail
CHEMBL2441286
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COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL2441286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSUBPTBQVXDZFZ-QAQDUYKDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.83
ALogP
8
HBA
3
HBD
92.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 19.95 | nM | 7.7 | Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as ... | 24900590 |
| Tyrosine-protein kinase Lck | Ki | = | 251.19 | nM | 6.6 | Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substra... | 24900590 |
| Aurora kinase B | Ki | = | 2511.89 | nM | 5.6 | Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 12... | 24900590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900590 | 10.1021/ml400206q | Aurora kinase B | 1 |
| 24900590 | 10.1021/ml400206q | Tyrosine-protein kinase Lck | 1 |
| 24900590 | 10.1021/ml400206q | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine