Compound Detail
CHEMBL4846521
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Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
Basic Information
| ChEMBL ID | CHEMBL4846521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIMALNWQSQDLJJ-IBGZPJMESA-N |
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
3.24
ALogP
10
HBA
2
HBD
130.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 8.8833 | 0.9 | 3 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.51 | 7.51 | 30.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15152.03 | ng.hr.mL-1 | Mus musculus |
| CL | 79.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 6.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 24.1 | mL.min-1.kg-1 | Homo sapiens |
| F | 59.7 | % | Mus musculus |
| Vd | 1.5 | L.kg-1 | Mus musculus |
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 M918T mutant (unknown origin) | 34058344 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1.29 | nM | 8.89 | Inhibition of RET wild type (unknown origin) | 34058344 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1.97 | nM | 8.71 | Inhibition of RET V804M mutant (unknown origin) | 34058344 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 4.4 | nM | 8.36 | Inhibition of JAK2 (unknown origin) | 34058344 |
| BaF3 | IC50 | = | 19.0 | nM | 7.72 | Antiproliferative activity against mouse KIF5B-RET BaF3 cells by cell based assa... | 34058344 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 30.8 | nM | 7.51 | Inhibition of FLT3 (unknown origin) | 34058344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34058344 | 10.1016/j.bmcl.2021.128149 | ADMET | 10 |
| 34058344 | 10.1016/j.bmcl.2021.128149 | Proto-oncogene tyrosine-protein kinase receptor Ret | 3 |
| 34058344 | 10.1016/j.bmcl.2021.128149 | BaF3 | 3 |
| 34058344 | 10.1016/j.bmcl.2021.128149 | Tyrosine-protein kinase JAK2 | 1 |
| 34058344 | 10.1016/j.bmcl.2021.128149 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine