Compound Detail
CHEMBL5433417
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CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CS[C@@H]5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
Basic Information
| ChEMBL ID | CHEMBL5433417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTSDMCNSBRVZGJ-UUWRZZSWSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
6.31
ALogP
9
HBA
2
HBD
108.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage-stimulating protein receptor CHEMBL2689 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| FHC CHEMBL614654 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.578 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage-stimulating protein receptor | IC50 | = | 5.71 | nM | 8.24 | Inhibition of RON (unknown origin) by kinome scan assay | 35763868 |
| Hepatocyte growth factor receptor | IC50 | = | 9.95 | nM | 8.0 | Inhibition of c-MET (unknown origin) by kinome scan assay | 35763868 |
| COLO 205 | IC50 | = | 63.0 | nM | 7.2 | Anticancer activity against human COLO 205 cells assessed as cell growth inhibit... | 35763868 |
| FHC | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human FHC cells assessed as cell growth inhibition by MTT a... | 35763868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35763868 | 10.1016/j.ejmech.2022.114561 | FHC | 1 |
| 35763868 | 10.1016/j.ejmech.2022.114561 | COLO 205 | 1 |
| 35763868 | 10.1016/j.ejmech.2022.114561 | ADMET | 1 |
| 35763868 | 10.1016/j.ejmech.2022.114561 | Hepatocyte growth factor receptor | 1 |
| 35763868 | 10.1016/j.ejmech.2022.114561 | Macrophage-stimulating protein receptor | 1 |
Data from ChEMBL 36 via Core Engine