Compound Detail
CHEMBL2386795
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Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
Basic Information
| ChEMBL ID | CHEMBL2386795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXWGCUMZODJNKF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
5.28
ALogP
8
HBA
4
HBD
146.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2856.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 5.3 | 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 | = | 20.0 | nM | 7.7 | Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) tra... | 23618709 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) trans... | 23618709 |
| Aurora kinase A | IC50 | = | 69.0 | nM | 7.16 | Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origi... | 23618709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23618709 | 10.1016/j.bmc.2013.03.083 | Rattus norvegicus | 5 |
| 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