Compound Detail
CHEMBL2386803
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CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2386803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVJRDKAXQCFWKO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
4.68
ALogP
7
HBA
4
HBD
131.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2118.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.2 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 11.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) tra... | 23618709 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) trans... | 23618709 |
| ALK tyrosine kinase receptor | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infecte... | 27031565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23618709 | 10.1016/j.bmc.2013.03.083 | Rattus norvegicus | 4 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | MOLM-13 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Aurora kinase A | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Vascular endothelial growth factor receptor 2 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 27031565 | 10.1021/acs.jmedchem.6b00106 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine