Compound Detail
CHEMBL4522646
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Basic Information
| ChEMBL ID | CHEMBL4522646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAJYHKZTSFGXNC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4444163 |
| Active Moiety | CHEMBL4444163 |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
0
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
2.40
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6524.64 | ng.hr.mL-1 | Mus musculus |
| AUC | 6887.12 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 27000.0 | nM | Mus musculus |
| Cmax | 6500.0 | nM | Rattus norvegicus |
| F | 48.0 | % | Mus musculus |
| F | 68.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... | - |
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Inhibition of GFP-tagged mouse LOX expressed in in MDCK cysts by confocal imagin... | - |
Data from ChEMBL 36 via Core Engine