Compound Detail
CHEMBL4096803
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Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C(=O)O)c1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4096803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFLXPHQLLOYFCP-MKMLRUMESA-J |
| Parent Compound | CHEMBL4116418 |
| Active Moiety | CHEMBL4116418 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
622.4
MW (Da)
2.37
ALogP
13
HBA
6
HBD
313.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Meprin A subunit beta CHEMBL4105879 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Meprin A subunit beta | Ki | = | 8.0 | nM | 8.1 | Inhibition of recombinant human meprin beta expressed in baculovirus infected Sf... | 28408220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28408220 | 10.1016/j.bmcl.2017.04.012 | Meprin A subunit beta | 1 |
Data from ChEMBL 36 via Core Engine