Compound Detail
CHEMBL1970879
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COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
Basic Information
| ChEMBL ID | CHEMBL1970879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMNWFTYYYCSSTF-UHFFFAOYSA-N |
23
Targets
24
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
4.48
ALogP
10
HBA
2
HBD
136.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 22 meas. best 9.0
IC50 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Fyn CHEMBL1841 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| LIM domain kinase 1 CHEMBL3836 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.83 | 6.83 | 147.0 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Serine/threonine-protein kinase MRCK alpha CHEMBL4516 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Serine/threonine-protein kinase PAK 4 CHEMBL4482 | Ki | 6.3 | 6.3 | 501.2 | 1 |
| Serine/threonine-protein kinase Chk2 CHEMBL2527 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Serine/threonine-protein kinase 3 CHEMBL4708 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Insulin receptor CHEMBL1981 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38316368 | 10.1016/j.bmcl.2024.129645 | COLO 201 | 16 |
| 38316368 | 10.1016/j.bmcl.2024.129645 | Tyrosine-protein kinase Lck | 2 |
Data from ChEMBL 36 via Core Engine