Compound Detail
CHEMBL28855
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Basic Information
| ChEMBL ID | CHEMBL28855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCKZAOPKIOWTEH-RVDMUPIBSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
3.58
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.21 | 4.21 | 61700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 31.0 | nM | 7.51 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 min... | 27578245 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 min... | 27578245 |
| CCRF-CEM | IC50 | = | 41000.0 | nM | 4.39 | Inhibitory activity was tested against CEM cells | 10212121 |
| L1210 | IC50 | = | 61700.0 | nM | 4.21 | Inhibitory activity was tested against L1210 cells | 10212121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212121 | 10.1021/jm9806695 | P388 | 2 |
| 10212121 | 10.1021/jm9806695 | L1210 | 2 |
| 10212121 | 10.1021/jm9806695 | MOLT-4 | 2 |
| 10212121 | 10.1021/jm9806695 | CCRF-CEM | 2 |
| 30881617 | 10.1039/C8MD00540K | Adenosine receptor A1 | 2 |
| 30881617 | 10.1039/C8MD00540K | Adenosine receptor A2a | 2 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Amine oxidase [flavin-containing] A | 1 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Amine oxidase [flavin-containing] B | 1 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine