Compound Detail
CHEMBL1823222
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CCCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL1823222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUQRQZVDADPPCN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.38
ALogP
5
HBA
1
HBD
72.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.6 | 7.6 | 25.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.7 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 15.1 | nM | 7.82 | Inhibition of ALK activity by TR-FRET assay | 21823617 |
| KARPAS-299 | IC50 | = | 25.3 | nM | 7.6 | Antiproliferative activity against of human KARPAS299 cells after 96 hrs by cell... | 21823617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21823617 | 10.1021/jm200652u | Liver microsomes | 1 |
| 21823617 | 10.1021/jm200652u | KARPAS-299 | 1 |
| 21823617 | 10.1021/jm200652u | Hepatocyte growth factor receptor | 1 |
| 21823617 | 10.1021/jm200652u | Mast/stem cell growth factor receptor Kit | 1 |
| 21823617 | 10.1021/jm200652u | Vascular endothelial growth factor receptor 2 | 1 |
| 21823617 | 10.1021/jm200652u | ALK tyrosine kinase receptor | 1 |
| 21823617 | 10.1021/jm200652u | Liver | 1 |
Data from ChEMBL 36 via Core Engine