Compound Detail
CHEMBL198136
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COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
Basic Information
| ChEMBL ID | CHEMBL198136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSOYBAXURXRYKS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
4.76
ALogP
8
HBA
2
HBD
111.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.52 | 7.245 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole b... | 16216497 |
| Tyrosine-protein kinase Lck | IC50 | = | 106.0 | nM | 6.97 | Inhibitory activity against lck | 16216497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16216497 | 10.1016/j.bmcl.2005.09.039 | Tyrosine-protein kinase Lck | 2 |
| 16216497 | 10.1016/j.bmcl.2005.09.039 | Tyrosine-protein kinase Fyn | 1 |
| 16216497 | 10.1016/j.bmcl.2005.09.039 | Proto-oncogene tyrosine-protein kinase LCK | 1 |
Data from ChEMBL 36 via Core Engine