Compound Detail
CHEMBL4845703
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Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL4845703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLUBMNLERLEJHE-JPZAJBPPSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
5.31
ALogP
8
HBA
2
HBD
117.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 9.05 | 8.8433 | 0.9 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 0.9 | nM | 9.05 | Inhibition of RET wild type (unknown origin) | 34058344 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1.06 | nM | 8.97 | Inhibition of RET V804M mutant (unknown origin) | 34058344 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 3.09 | nM | 8.51 | Inhibition of RET M918T mutant (unknown origin) | 34058344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34058344 | 10.1016/j.bmcl.2021.128149 | Proto-oncogene tyrosine-protein kinase receptor Ret | 3 |
| 34058344 | 10.1016/j.bmcl.2021.128149 | ADMET | 2 |
| 34058344 | 10.1016/j.bmcl.2021.128149 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine