Compound Detail
CHEMBL5174857
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Basic Information
| ChEMBL ID | CHEMBL5174857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTIGFABKNFWHKE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
350.2
MW (Da)
4.07
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 4.1 | nM | 8.39 | Inhibition of recombinant human MAO-B using using kynuramine as substrate assess... | 36307034 |
| Amine oxidase [flavin-containing] A | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of recombinant human MAO-A using using kynuramine as substrate assess... | 36307034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36307034 | 10.1016/j.bmcl.2022.129038 | Amine oxidase [flavin-containing] A | 1 |
| 36307034 | 10.1016/j.bmcl.2022.129038 | Amine oxidase [flavin-containing] B | 1 |
| 36307034 | 10.1016/j.bmcl.2022.129038 | D-amino-acid oxidase | 1 |
| 36307034 | 10.1016/j.bmcl.2022.129038 | Acetylcholinesterase | 1 |
| 36307034 | 10.1016/j.bmcl.2022.129038 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine