Compound Detail
CHEMBL4456063
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Basic Information
| ChEMBL ID | CHEMBL4456063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGEBQJGZUQUJHR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4515085 |
| Active Moiety | CHEMBL4515085 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
0
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
2.81
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19437.3 | ng.hr.mL-1 | Mus musculus |
| Cmax | 31000.0 | nM | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insec... | - |
Data from ChEMBL 36 via Core Engine