Compound Detail
CHEMBL3286831
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Cc1cnc2nc3c(n2c1)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3
Basic Information
| ChEMBL ID | CHEMBL3286831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOLWMDGFTABZFN-CYBMUJFWSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
3.55
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.44 | 6.44 | 365.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24819116 |
| BDNF/NT-3 growth factors receptor | Ki | = | 77.0 | nM | 7.11 | Inhibition of TRKB (unknown origin) by off-chip mobility shift assay | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 365.0 | nM | 6.44 | Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... | 24819116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24819116 | 10.1021/jm500261q | ALK tyrosine kinase receptor | 2 |
| 24819116 | 10.1021/jm500261q | No relevant target | 1 |
| 24819116 | 10.1021/jm500261q | Liver microsome | 1 |
| 24819116 | 10.1021/jm500261q | MDCK | 1 |
| 24819116 | 10.1021/jm500261q | BDNF/NT-3 growth factors receptor | 1 |
| 24819116 | 10.1021/jm500261q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine