Compound Detail
CHEMBL5180040
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CN1CCN(Cc2ccc(NC(=O)c3cccc(/N=N/c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5180040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONBFBSIEXZMYQS-XAHDOWKMSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
6.00
ALogP
6
HBA
2
HBD
89.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 8.52 | 8.1133 | 3.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 377.0 | hr | - |
| T1/2 | 629.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 min... | 35305461 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 3.0 | nM | 8.52 | Inhibition of RET (unknown origin) | 37423125 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 50.0 | nM | 7.3 | Inhibition of RET (unknown origin) by DiscoverX KINOMEscan assay | 37423125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35305461 | 10.1016/j.ejmech.2022.114226 | No relevant target | 2 |
| 37423125 | 10.1016/j.ejmech.2023.115621 | Proto-oncogene tyrosine-protein kinase receptor Ret | 2 |
| 35305461 | 10.1016/j.ejmech.2022.114226 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 35305461 | 10.1016/j.ejmech.2022.114226 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine