Compound Detail
CHEMBL3309549
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C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL3309549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKYKUTTWIHRLFI-HNNXBMFYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
546.0
MW (Da)
5.36
ALogP
7
HBA
4
HBD
117.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.42 | 7.075 | 38.3 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.24 | 6.24 | 571.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 8.79 | nM | 8.06 | Inhibition of cRAF1 (unknown origin) at 10 uM | 24878193 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 38.3 | nM | 7.42 | Inhibition of BRAF V599E mutant (unknown origin) | 24878193 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 186.0 | nM | 6.73 | Inhibition of BRAF (unknown origin) | 24878193 |
| Mitogen-activated protein kinase 14 | IC50 | = | 571.0 | nM | 6.24 | Inhibition of P38a/MAPK14 (unknown origin) | 24878193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Serine/threonine-protein kinase B-raf | 4 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | RAF proto-oncogene serine/threonine-protein kinase | 2 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Mitogen-activated protein kinase 14 | 2 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | NON-PROTEIN TARGET | 2 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Macrophage-stimulating protein receptor | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Tyrosine-protein kinase Lck | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | ALK tyrosine kinase receptor | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Fibroblast growth factor receptor 3 | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Protein-tyrosine kinase 2-beta | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Proto-oncogene tyrosine-protein kinase ROS | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Tyrosine-protein kinase BTK | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Tyrosine-protein kinase SYK | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Unchecked | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Serine/threonine-protein kinase mTOR | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Mitogen-activated protein kinase 10 | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Tyrosine-protein kinase JAK3 | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Insulin-like growth factor 1 receptor | 1 |
| 24878193 | 10.1016/j.bmcl.2014.05.030 | Mitogen-activated protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine