Compound Detail
CHEMBL535873
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Basic Information
| ChEMBL ID | CHEMBL535873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTOKADJRXBGOMY-BORNJIKYSA-N |
| Parent Compound | CHEMBL445285 |
| Active Moiety | CHEMBL445285 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
211.2
MW (Da)
1.97
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.4
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoamine oxidase CHEMBL2095196 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Rattus norvegicus CHEMBL376 | Ki | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoamine oxidase | IC50 | = | 2500.0 | nM | 5.6 | Inhibitory activity against rat brain mitochondrial Monoamine oxidase | 3968682 |
| Rattus norvegicus | Ki | = | 40000.0 | nM | 4.4 | Compound was evaluated for apparent kinetic dissociation (Ki) using Kitz and Wil... | 6690689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3968682 | 10.1021/jm00380a007 | Monoamine oxidase | 2 |
| 6690689 | 10.1021/jm00367a002 | Rattus norvegicus | 2 |
| 6690689 | 10.1021/jm00367a002 | ADMET | 2 |
| 6690689 | 10.1021/jm00367a002 | Amine oxidase [flavin-containing] A | 2 |
| 6690689 | 10.1021/jm00367a002 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine