Compound Detail
CHEMBL4569453
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Basic Information
| ChEMBL ID | CHEMBL4569453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDEAGHMESKXNSD-OZLKFZLXSA-N |
| Parent Compound | CHEMBL4594634 |
| Active Moiety | CHEMBL4594634 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
0.92
ALogP
7
HBA
1
HBD
103.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
| D-amino-acid oxidase CHEMBL5485 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Protein-lysine 6-oxidase CHEMBL4523217 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 50.12 | nM | 7.3 | Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) exp... | 31580073 |
| Amine oxidase [flavin-containing] B | IC50 | = | 125.89 | nM | 6.9 | Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI ce... | 31580073 |
| D-amino-acid oxidase | IC50 | = | 316.23 | nM | 6.5 | Inhibition of recombinant human DAO using putrescine as substrate preincubated w... | 31580073 |
| Protein-lysine 6-oxidase | IC50 | = | 794.33 | nM | 6.1 | 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 | Amine oxidase [copper-containing] 3 | 2 |
| 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 [flavin-containing] B | 1 |
| 31580073 | 10.1021/acs.jmedchem.9b01283 | D-amino-acid oxidase | 1 |
Data from ChEMBL 36 via Core Engine