Compound Detail
CHEMBL4870957
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Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4cnc(-n5cc(F)cn5)cn4)C3=O)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL4870957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSTYMDLOACKCHV-IBGZPJMESA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
3.65
ALogP
10
HBA
2
HBD
133.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 9.21 | 9.0567 | 0.6 | 3 |
| BaF3 CHEMBL614524 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 136.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 31.3 | 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 | = | 0.61 | nM | 9.21 | Inhibition of RET M918T mutant (unknown origin) | 34058344 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 0.68 | nM | 9.17 | Inhibition of RET wild type (unknown origin) | 34058344 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1.62 | nM | 8.79 | Inhibition of RET V804M mutant (unknown origin) | 34058344 |
| BaF3 | IC50 | = | 19.0 | nM | 7.72 | Antiproliferative activity against mouse KIF5B-RET BaF3 cells by cell based assa... | 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