Compound Detail
CHEMBL4564862
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Cl.Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCN(CCc2nc3ccccc3[nH]2)CCc2nc3ccccc3[nH]2)n1
Basic Information
| ChEMBL ID | CHEMBL4564862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUFLZLILDKTIQV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4594953 |
| Active Moiety | CHEMBL4594953 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
4.22
ALogP
7
HBA
3
HBD
128.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ferroportin CHEMBL4523462 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Ferroportin CHEMBL3392948 | EC50 | 8.22 | 7.615 | 6.0 | 2 |
| Ferroportin CHEMBL3392948 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ferroportin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding o... | - |
| Ferroportin | EC50 | = | 6.0 | nM | 8.22 | Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assess... | - |
| Ferroportin | IC50 | = | 36.0 | nM | 7.44 | Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia... | - |
| Ferroportin | EC50 | = | 97.0 | nM | 7.01 | Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assess... | - |
Data from ChEMBL 36 via Core Engine