Compound Detail
CHEMBL4100880
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Basic Information
| ChEMBL ID | CHEMBL4100880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSQQMRLGLNPTIJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.98
ALogP
4
HBA
0
HBD
59.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.12 | 5.12 | 7590.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 7590.0 | nM | 5.12 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 min... | 28131710 |
| Amine oxidase [flavin-containing] A | IC50 | = | 15200.0 | nM | 4.82 | Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 min... | 28131710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28131710 | 10.1016/j.bmcl.2017.01.050 | Amyloid-beta precursor protein | 1 |
| 28131710 | 10.1016/j.bmcl.2017.01.050 | Amine oxidase [flavin-containing] A | 1 |
| 28131710 | 10.1016/j.bmcl.2017.01.050 | Amine oxidase [flavin-containing] B | 1 |
| 28131710 | 10.1016/j.bmcl.2017.01.050 | Unchecked | 1 |
| 28131710 | 10.1016/j.bmcl.2017.01.050 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine