Compound Detail
CHEMBL1940181
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Cc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL1940181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXWLTJGZFHXMSX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.52
ALogP
5
HBA
1
HBD
72.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.96 | 8.77 | 1.1 | 2 |
| KARPAS-299 CHEMBL2366156 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.98 | 5.98 | 1057.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presenc... | 22225917 |
| ALK tyrosine kinase receptor | IC50 | = | 2.611 | nM | 8.58 | Inhibition Assay: ALK-inhibiting activity was measured by following an activity ... | - |
| KARPAS-299 | IC50 | = | 4.8 | nM | 8.32 | Antiproliferative activity against human KARPAS299 cells after 96 hrs by cell co... | 22225917 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 186.0 | nM | 6.73 | Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presenc... | 22225917 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 1057.0 | nM | 5.98 | Inhibition of KIT using Bio-HER2tide as substrate by TR-FRET assay in presence o... | 22225917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22225917 | 10.1016/j.bmc.2011.12.021 | Liver | 1 |
| 22225917 | 10.1016/j.bmc.2011.12.021 | Liver microsomes | 1 |
| 22225917 | 10.1016/j.bmc.2011.12.021 | KARPAS-299 | 1 |
| 22225917 | 10.1016/j.bmc.2011.12.021 | Hepatocyte growth factor receptor | 1 |
| 22225917 | 10.1016/j.bmc.2011.12.021 | Mast/stem cell growth factor receptor Kit | 1 |
| 22225917 | 10.1016/j.bmc.2011.12.021 | Vascular endothelial growth factor receptor 2 | 1 |
| 22225917 | 10.1016/j.bmc.2011.12.021 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine