Compound Detail
CHEMBL5280844
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O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CC[C@@H](CO)OC3)c12
Basic Information
| ChEMBL ID | CHEMBL5280844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSFCZQSJQXFJDS-PKHIMPSTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
4.59
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Yes CHEMBL2073 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.39 | nM | 9.41 | Inhibition of BTK C481S mutant (unknown origin) in the presence of ATP | 34479103 |
| Tyrosine-protein kinase Yes | IC50 | = | 0.39 | nM | 9.41 | Inhibition of YES (unknown origin) | 34479103 |
| Protein-tyrosine kinase 6 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of BRK (unknown origin) | 34479103 |
| Tyrosine-protein kinase Lck | IC50 | = | 3.9 | nM | 8.41 | Inhibition of LCK (unknown origin) | 34479103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34479103 | 10.1016/j.bmc.2021.116358 | Tyrosine-protein kinase Lck | 1 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Tyrosine-protein kinase BTK | 1 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Protein-tyrosine kinase 6 | 1 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Tyrosine-protein kinase Yes | 1 |
Data from ChEMBL 36 via Core Engine