Compound Detail
CHEMBL4217649
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CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4217649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAZDHXLZWBCXCX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
2.76
ALogP
11
HBA
1
HBD
105.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Tyrosine-protein kinase receptor TYRO3 CHEMBL5314 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase receptor TYRO3 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expre... | 29466002 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of AKT (unknown origin) using poly [Glu, Try] 4:1 as substrate in pre... | 29466002 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres... | 29466002 |
| Hepatocyte growth factor receptor | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expre... | 29466002 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp... | 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