Compound Detail
CHEMBL590120
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Basic Information
| ChEMBL ID | CHEMBL590120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMOCLYAXEFWGCG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.54
ALogP
4
HBA
3
HBD
64.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.22
IC50 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Tyrosinase CHEMBL3318 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 600.0 | nM | 6.22 | Inhibition of MAO-B in rat liver homogenate by spectrophotometry-based Holt meth... | 19945874 |
| Amine oxidase [flavin-containing] A | Ki | = | 3900.0 | nM | 5.41 | Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt meth... | 19945874 |
| Tyrosinase | IC50 | = | 11800.0 | nM | 4.93 | Inhibition of mushroom tyrosinase assessed as reduction in diphenolase activity ... | 23391365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34981940 | 10.1021/acs.jmedchem.1c01349 | Mycolicibacterium smegmatis | 3 |
| 34981940 | 10.1021/acs.jmedchem.1c01349 | Mycobacterium tuberculosis | 3 |
| 19945874 | 10.1016/j.bmcl.2009.11.015 | Amine oxidase [flavin-containing] A | 1 |
| 19945874 | 10.1016/j.bmcl.2009.11.015 | Amine oxidase [flavin-containing] B | 1 |
| 19945874 | 10.1016/j.bmcl.2009.11.015 | Unchecked | 1 |
| 23391365 | 10.1016/j.bmc.2012.12.054 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine