Compound Detail
CHEMBL5630586
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C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(C)C2
Basic Information
| ChEMBL ID | CHEMBL5630586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUWHIVQOEAZHGI-OAHLLOKOSA-N |
4
Targets
5
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
522.4
MW (Da)
6.18
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 8.7 | 7.73 | 2.0 | 2 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 191.69 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12.99 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 174.24 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13097.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.214 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.00491 | ug.mL-1 | Rattus norvegicus |
| F | 1.36 | % | Rattus norvegicus |
| T1/2 | 0.1498 | hr | Not specified |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 2.59 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 1.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against mouse BaF3 cells harbouring ETV6-FGFR4-V550L ... | 37437349 |
| Fibroblast growth factor receptor 4 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escheric... | 37437349 |
| Huh-7 | IC50 | = | 21.0 | nM | 7.68 | Antiproliferative activity against human Huh-7 cells measured after 24 to 48 hrs... | 37437349 |
| Hep 3B2 | IC50 | = | 38.0 | nM | 7.42 | Antiproliferative activity against human Hep3B cells measured after 24 to 48 hrs... | 37437349 |
| BaF3 | IC50 | = | 172.0 | nM | 6.76 | Antiproliferative activity against mouse BaF3 cells harbouring ETV6-FGFR4-N535K ... | 37437349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37437349 | 10.1016/j.ejmech.2023.115628 | ADMET | 33 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | Huh-7 | 12 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | Fibroblast growth factor receptor 4 | 8 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | BaF3 | 2 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | Fibroblast growth factor receptor 1 | 1 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | Fibroblast growth factor receptor 2 | 1 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | Fibroblast growth factor receptor 3 | 1 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | L02 | 1 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | Hep 3B2 | 1 |
| 37437349 | 10.1016/j.ejmech.2023.115628 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine