Compound Detail
CHEMBL1627056
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CC(C)(C)/[N+]([O-])=C/c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1627056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLZOVRYBVCMCGL-BPNVQINPSA-L |
| Parent Compound | CHEMBL1206050 |
| Active Moiety | CHEMBL1206050 |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
0.91
ALogP
5
HBA
2
HBD
134.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lipoxygenase CHEMBL1641359 | IC50 | 4.24 | 4.24 | 57500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lipoxygenase | IC50 | = | 57500.0 | nM | 4.24 | Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-bas... | 30715875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30715875 | 10.1021/acs.jmedchem.8b01987 | Mus musculus | 7 |
| 30715875 | 10.1021/acs.jmedchem.8b01987 | No relevant target | 6 |
| 15896960 | 10.1016/j.bmcl.2005.04.043 | Rattus norvegicus | 5 |
| 26241908 | 10.1021/acs.jmedchem.5b00755 | Rattus norvegicus | 5 |
| 26241908 | 10.1021/acs.jmedchem.5b00755 | NON-PROTEIN TARGET | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30615450 | 10.1021/acs.jmedchem.8b01994 | No relevant target | 1 |
| 30715875 | 10.1021/acs.jmedchem.8b01987 | Unchecked | 1 |
| 30715875 | 10.1021/acs.jmedchem.8b01987 | Lipoxygenase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38218126 | 10.1016/j.ejmech.2024.116133 | Neuron | 1 |
Data from ChEMBL 36 via Core Engine