Compound Detail
CHEMBL28689
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Basic Information
| ChEMBL ID | CHEMBL28689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNRAEZULKWNOQO-NTCAYCPXSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
3.90
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.13 | 5.13 | 7420.0 | 1 |
| P388 CHEMBL389 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 115.0 | nM | 6.94 | Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by... | 32920430 |
| CCRF-CEM | IC50 | = | 7420.0 | nM | 5.13 | Inhibitory activity was tested against CEM cells | 10212121 |
| P388 | IC50 | = | 30200.0 | nM | 4.52 | Inhibitory activity was tested against P388 cells | 10212121 |
| MOLT-4 | IC50 | = | 32400.0 | nM | 4.49 | Inhibitory activity was tested against Molt4/C8 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 |
| 37666364 | 10.1016/j.bmcl.2023.129467 | A549 | 2 |
| 8632407 | 10.1021/jm950377t | Aromatase | 1 |
| 8632407 | 10.1021/jm950377t | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 8632407 | 10.1021/jm950377t | Cytochrome P450 11B2, mitochondrial | 1 |
| 8632407 | 10.1021/jm950377t | Thromboxane-A synthase | 1 |
| 34743062 | 10.1016/j.ejmech.2021.113964 | A-431 | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Amine oxidase [flavin-containing] B | 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