Compound Detail
CHEMBL4205191
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CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4205191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZOIXVRJVONVLW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
1.82
ALogP
14
HBA
2
HBD
140.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Tyrosine-protein kinase Mer CHEMBL5331 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 430.0 | nM | 6.37 | Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres... | 29466002 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 780.0 | nM | 6.11 | Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express... | 29466002 |
| Aurora kinase A | IC50 | = | 790.0 | nM | 6.1 | Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in... | 29466002 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 860.0 | nM | 6.07 | Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres... | 29466002 |
| Tyrosine-protein kinase Mer | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of wild-type human partial length MER (R557 to L884 residues) express... | 29466002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Serine/threonine-protein kinase mTOR | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Vascular endothelial growth factor receptor 2 | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Hepatocyte growth factor receptor | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Tyrosine-protein kinase Mer | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Mast/stem cell growth factor receptor Kit | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Tyrosine-protein kinase receptor UFO | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Aurora kinase A | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | RAC-alpha serine/threonine-protein kinase | 1 |
| 29466002 | 10.1021/acs.jmedchem.7b01605 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine