Compound Detail
CHEMBL28591
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Basic Information
| ChEMBL ID | CHEMBL28591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITHXOKQJEXLMKO-GXDHUFHOSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.51
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.59 | 5.59 | 2570.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.26 | 5.26 | 5430.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.24 | 5.24 | 5750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.38 | 4.38 | 41300.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.37 | 4.37 | 42300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2570.0 | nM | 5.59 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 min... | 27578245 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5430.0 | nM | 5.26 | Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 min... | 27578245 |
| HT-29 | IC50 | = | 5750.0 | nM | 5.24 | Inhibition of TNF-alpha-induced adhesion of BCECF-labeled human U937 cells to hu... | 28646757 |
| Unchecked | IC50 | = | 22500.0 | nM | 4.65 | Inhibition of porcine pancreatic lipase type 2 | 33214035 |
| CCRF-CEM | IC50 | = | 41300.0 | nM | 4.38 | Inhibitory activity was tested against CEM cells | 10212121 |
| MOLT-4 | IC50 | = | 42300.0 | nM | 4.37 | Inhibitory activity was tested against Molt4/C8 cells | 10212121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28646757 | 10.1016/j.ejmech.2017.06.018 | HT-29 | 4 |
| 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 |
| 28384544 | 10.1016/j.ejmech.2017.03.049 | RAW264.7 | 2 |
| 37666364 | 10.1016/j.bmcl.2023.129467 | A549 | 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 |
| 33214035 | 10.1016/j.bmc.2020.115853 | Unchecked | 1 |
| 37666364 | 10.1016/j.bmcl.2023.129467 | MCF7 | 1 |
| 37666364 | 10.1016/j.bmcl.2023.129467 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine