Compound Detail
CHEMBL2386796
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Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
Basic Information
| ChEMBL ID | CHEMBL2386796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEOFEGDYORZHFE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.31
ALogP
7
HBA
4
HBD
131.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3015.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Ka | 5.17 | 10'4/Ms | Homo sapiens |
| T1/2 | 17.0 | 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 | = | 2.0 | nM | 8.7 | Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) tra... | 23618709 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) trans... | 23618709 |
| Aurora kinase A | IC50 | = | 73.0 | nM | 7.14 | Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origi... | 23618709 |
| ALK tyrosine kinase receptor | IC50 | = | 177.0 | nM | 6.75 | Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infecte... | 27031565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27031565 | 10.1021/acs.jmedchem.6b00106 | ALK tyrosine kinase receptor | 5 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Rattus norvegicus | 5 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Vascular endothelial growth factor receptor 2 | 3 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Vascular endothelial growth factor receptor 3 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Aurora kinase A | 2 |
| 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 | Serine/threonine-protein kinase Chk1 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Serine/threonine-protein kinase Chk2 | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Serine/threonine-protein kinase mTOR | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Platelet-derived growth factor receptor alpha | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Platelet-derived growth factor receptor beta | 2 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Hepatocyte growth factor receptor | 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 | NON-PROTEIN TARGET | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Ribosomal protein S6 kinase beta-1 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | K562 | 1 |
Data from ChEMBL 36 via Core Engine