Compound Detail
CHEMBL365640
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Basic Information
| ChEMBL ID | CHEMBL365640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCJHDJAODLKGLG-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
2.65
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Tyrosinase CHEMBL1973 | IC50 | 5.03 | 5.03 | 9260.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.07 | 4.07 | 85300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 1100.0 | nM | 5.96 | Concentration required to inhibit monoamine oxidase activity by 50% | 15482934 |
| Tyrosinase | IC50 | = | 9260.0 | nM | 5.03 | Inhibition of Tyrosinase (unknown origin) using tyrosine as substrate incubated ... | 33242700 |
| A549 | IC50 | = | 14600.0 | nM | 4.84 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 30684866 |
| HepG2 | IC50 | = | 85300.0 | nM | 4.07 | Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay | 28376372 |
| MDA-MB-231 | IC50 | = | 93000.0 | nM | 4.03 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... | 28376372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108882 | 10.1039/C7MD00209B | Fusarium oxysporum | 4 |
| 30108882 | 10.1039/C7MD00209B | Candida albicans | 4 |
| 30108882 | 10.1039/C7MD00209B | Aspergillus niger | 4 |
| 30108882 | 10.1039/C7MD00209B | Klebsiella pneumoniae | 4 |
| 30108882 | 10.1039/C7MD00209B | Escherichia coli | 4 |
| 30108882 | 10.1039/C7MD00209B | Bacillus subtilis | 4 |
| 30108882 | 10.1039/C7MD00209B | Staphylococcus aureus | 4 |
| 33242700 | 10.1016/j.bmc.2020.115873 | Unchecked | 3 |
| 33242700 | 10.1016/j.bmc.2020.115873 | Tyrosinase | 2 |
| 29626799 | 10.1016/j.ejmech.2018.03.036 | 3T3-L1 | 2 |
| 29626799 | 10.1016/j.ejmech.2018.03.036 | Danio rerio | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | COLO 320 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | K562 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | HepG2 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MCF7 | 1 |
| 30108882 | 10.1039/C7MD00209B | Erythrocyte | 1 |
| 30684866 | 10.1016/j.ejmech.2019.01.028 | A549 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MDA-MB-231 | 1 |
| 15482934 | 10.1016/j.bmcl.2004.08.066 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine