Compound Detail
CHEMBL5425458
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C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ccnc3cc2OC)CC1
Basic Information
| ChEMBL ID | CHEMBL5425458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXXAPQDCKACHNA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.42
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hep 3B2 CHEMBL4296437 | IC50 | 5.41 | 5.41 | 3929.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hep 3B2 | IC50 | = | 3929.0 | nM | 5.41 | Antiproliferative activity against human Hep3B cells incubated for 72 hrs by Cel... | 37335602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37335602 | 10.1021/acs.jmedchem.3c00455 | Fibroblast growth factor receptor 4 | 1 |
| 37335602 | 10.1021/acs.jmedchem.3c00455 | Huh-7 | 1 |
| 37335602 | 10.1021/acs.jmedchem.3c00455 | Hep 3B2 | 1 |
Data from ChEMBL 36 via Core Engine