Compound Detail
CHEMBL5200264
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COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCNCC1)C(=O)N2.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL5200264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXTMUEVXTIJYQT-IFCOVLIBSA-N |
| Parent Compound | CHEMBL4781229 |
| Active Moiety | CHEMBL4781229 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.89
ALogP
8
HBA
3
HBD
104.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 6.62 | 6.62 | 239.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.28 | 6.28 | 523.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of FLT3 (unknown origin) | 34161865 |
| Hepatocyte growth factor receptor | IC50 | = | 239.0 | nM | 6.62 | Inhibition of c-met (unknown origin) | 34161865 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 523.0 | nM | 6.28 | Inhibition of recombinant JAK2 (unknown origin) | 34161865 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 690.0 | nM | 6.16 | Inhibition of JAK3 (unknown origin) | 34161865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34161865 | 10.1016/j.ejmech.2021.113652 | MV4-11 | 2 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | MCF7 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | Tyrosine-protein kinase JAK2 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | Tyrosine-protein kinase JAK3 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | Hepatocyte growth factor receptor | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | Jurkat | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | PC-3 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | K562 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | SNU-638 | 1 |
Data from ChEMBL 36 via Core Engine