Compound Detail
CHEMBL1836839
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Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC4(CC4)C3)c(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL1836839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MREXTQDSRCXTPN-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.9
MW (Da)
3.40
ALogP
7
HBA
3
HBD
103.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 7.72 | 7.465 | 19.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.27 | 6.27 | 539.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 6 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of BRK pretreated for 30 mins by microplate reader | 21855335 |
| Protein-tyrosine kinase 6 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs | 21855335 |
| Tyrosine-protein kinase Lck | IC50 | = | 539.0 | nM | 6.27 | Inhibition of LCK | 21855335 |
| Aurora kinase B | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of AurB | 21855335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Protein-tyrosine kinase 6 | 2 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Aurora kinase B | 1 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine