Compound Detail
CHEMBL2441284
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NC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2441284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVXSSUYIHCXKAS-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
5.00
ALogP
7
HBA
2
HBD
97.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | Ki | = | 316.23 | nM | 6.5 | Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substra... | 24900590 |
| Aurora kinase B | Ki | = | 3162.28 | nM | 5.5 | 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