Compound Detail
CHEMBL4582216
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Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)N(C)C)ccc2n1C/C(F)=C/CN.Cl
Basic Information
| ChEMBL ID | CHEMBL4582216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFXFAGIQHDFNHY-XHFAFUTOSA-N |
| Parent Compound | CHEMBL4594635 |
| Active Moiety | CHEMBL4594635 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.38
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Protein-lysine 6-oxidase CHEMBL4523217 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 25.12 | nM | 7.6 | Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) exp... | 31580073 |
| Protein-lysine 6-oxidase | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of LOX in bovine aorta using putrescine as substrate preincubated wit... | 31580073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31580073 | 10.1021/acs.jmedchem.9b01283 | Lysyl oxidase homolog 2 | 1 |
| 31580073 | 10.1021/acs.jmedchem.9b01283 | Protein-lysine 6-oxidase | 1 |
| 31580073 | 10.1021/acs.jmedchem.9b01283 | Amine oxidase [copper-containing] 3 | 1 |
| 31580073 | 10.1021/acs.jmedchem.9b01283 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine