Compound Detail
CHEMBL2386802
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CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
Basic Information
| ChEMBL ID | CHEMBL2386802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEDYWUPVBNHAFW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
4.65
ALogP
8
HBA
4
HBD
146.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 9.0 | 8.5833 | 1.0 | 3 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3145.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 6.2 | 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 | = | 1.0 | nM | 9.0 | Inhibition of FLT3/ITD mutant-mediated stat5 phosphorylation in human MV4-11 cel... | 23618709 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of FLT3/ITD mutant phosphorylation in human MV4-11 cells after 1 hr b... | 23618709 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) tra... | 23618709 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) trans... | 23618709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23618709 | 10.1016/j.bmc.2013.03.083 | MOLM-13 | 7 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Rattus norvegicus | 5 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Receptor-type tyrosine-protein kinase FLT3 | 4 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Mus musculus | 3 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Tyrosine-protein kinase ABL1 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Vascular endothelial growth factor receptor 2 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Hepatocyte growth factor receptor | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Platelet-derived growth factor receptor beta | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Platelet-derived growth factor receptor alpha | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | MV4-11 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | NON-PROTEIN TARGET | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Serine/threonine-protein kinase mTOR | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Vascular endothelial growth factor receptor 3 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Serine/threonine-protein kinase Chk2 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Serine/threonine-protein kinase Chk1 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | K562 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine