Compound Detail
CHEMBL2172301
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CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(Cl)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL2172301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOVQGAQSMHUKLX-JAQLMMITSA-N |
1
Targets
1
Activities
1
Assay Types
13
PK Parameters
8
Publications
0
Known Names
Molecular Properties
612.2
MW (Da)
5.74
ALogP
5
HBA
3
HBD
102.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 936.65 | ng.hr.mL-1 | Mus musculus |
| CL | 83.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 43.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 35.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 147.0 | mL.min-1.g-1 | Mus musculus |
| CL | 47.0 | mL.min-1.g-1 | Mus musculus |
| CL | 2.09 | uL/min.ml | Mus musculus |
| CL | 35.67 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.011 | - | Mus musculus |
| Fu | 0.22 | - | Mus musculus |
| MRT | 2.56 | hr | Mus musculus |
| T1/2 | 8.2 | hr | Mus musculus |
| T1/2 | 2.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ALK enzyme | 22734674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23118327 | 10.1124/dmd.112.047993 | Mus musculus | 6 |
| 23118327 | 10.1124/dmd.112.047993 | ADMET | 6 |
| 23118327 | 10.1124/dmd.112.047993 | Plasma | 5 |
| 22734674 | 10.1021/jm3005866 | Unchecked | 3 |
| 22734674 | 10.1021/jm3005866 | Liver microsomes | 2 |
| 22734674 | 10.1021/jm3005866 | ALK tyrosine kinase receptor | 1 |
| 23118327 | 10.1124/dmd.112.047993 | Liver | 1 |
| 23118327 | 10.1124/dmd.112.047993 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine