Compound Detail
CHEMBL373101
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COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL373101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBRPSHUYWHRYQA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
6.04
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL CHEMBL2111414 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.89 | 7.135 | 13.0 | 2 |
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL | IC50 | = | 1.3 | nM | 8.89 | Inhibitory activity against Abl kinase | 16125383 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay | 16125383 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 420.0 | nM | 6.38 | Inhibitory activity against non-receptor tyrosine kinase Src in cell assay | 16125383 |
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against Raf/MEK | 16125383 |
| Epidermal growth factor receptor | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against EGFR | 16125383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Epidermal growth factor receptor | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Cyclin-dependent kinase 4 | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Inhibitor of NF-kappa-B kinase (IKK) | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Serine/threonine-protein kinase AKT | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | 3-phosphoinositide-dependent protein kinase 1 | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Tyrosine-protein kinase ABL | 1 |
Data from ChEMBL 36 via Core Engine