Compound Detail
CHEMBL317221
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Basic Information
| ChEMBL ID | CHEMBL317221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUGDOWNTXKLQMD-BQYQJAHWSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
3.00
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.2 | 5.2 | 6330.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.0 | 5.0 | 10040.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 4.84 | 4.79 | 14288.9 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 4.37 | 4.37 | 43070.0 | 1 |
| J774.A1 CHEMBL614040 | IC50 | 4.37 | 4.37 | 42760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 6330.0 | nM | 5.2 | Inhibition of human MAO-A using kynuramine as substrate incubated for 20 mins by... | 32920430 |
| Amine oxidase [flavin-containing] B | IC50 | = | 10040.0 | nM | 5.0 | Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by... | 32920430 |
| Aromatase | IC50 | = | 14288.94 | nM | 4.84 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Aromatase | IC50 | = | 18323.14 | nM | 4.74 | Inhibition of aromatase in human placental using [1beta-3H] as substarte incubat... | 28622580 |
| RAW264.7 | IC50 | = | 43070.0 | nM | 4.37 | Anti-inflammatory activity against mouse RAW264.7 cells assessed as inhibition o... | 37683361 |
| J774.A1 | IC50 | = | 42760.0 | nM | 4.37 | Anti-inflammatory activity against mouse J774.A1 cells assessed as inhibition of... | 37683361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17112640 | 10.1016/j.ejmech.2006.09.019 | Leishmania amazonensis | 2 |
| 26188621 | 10.1016/j.ejmech.2015.06.052 | Leishmania amazonensis | 2 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 2 |
| 11720850 | 10.1016/s0960-894x(01)00617-5 | MCF7 | 1 |
| 29602038 | 10.1016/j.ejmech.2018.03.047 | Leishmania amazonensis | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Amine oxidase [flavin-containing] A | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Amine oxidase [flavin-containing] B | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Unchecked | 1 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | RAW264.7 | 1 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | J774.A1 | 1 |
Data from ChEMBL 36 via Core Engine