Compound Detail
CHEMBL448513
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N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)c4ccccc34)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
Basic Information
| ChEMBL ID | CHEMBL448513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAROEKCQOFRZTJ-OSZJIOELSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
0.45
ALogP
7
HBA
15
HBD
328.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Furin CHEMBL2611 | Ki | 6.39 | 6.39 | 404.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Furin | Ki | = | 404.0 | nM | 6.39 | Inhibition of human recombinant furin-dependent anthrax protective antigen proce... | 18977558 |
| Furin | Ki | = | 404.0 | nM | 6.39 | Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RT... | 34340303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18977558 | 10.1016/j.ejmech.2008.09.028 | Furin | 2 |
| 34340303 | 10.1021/acs.jmedchem.1c00518 | Furin | 2 |
| 34340303 | 10.1021/acs.jmedchem.1c00518 | Unchecked | 2 |
| 34340303 | 10.1021/acs.jmedchem.1c00518 | HT-1080 | 1 |
| 34340303 | 10.1021/acs.jmedchem.1c00518 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine