Compound Detail
CHEMBL3622746
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CCN([C@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
Basic Information
| ChEMBL ID | CHEMBL3622746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDQSDBOCBATCPK-BPARTEKVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
4.27
ALogP
7
HBA
2
HBD
107.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | Ki | 9.0 | 9.0 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | Ki | = | 1.0 | nM | 9.0 | Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 1... | 26331552 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | Ki | = | 1.0 | nM | 9.0 | Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of ... | 27477687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26331552 | 10.1021/acs.jmedchem.5b01121 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 27477687 | 10.1016/j.ejmech.2016.07.010 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine