Compound Detail
CHEMBL1096480
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Basic Information
| ChEMBL ID | CHEMBL1096480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHYBFTMRZWJKKV-KPKJPENVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
207.3
MW (Da)
1.42
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.47 | 5.47 | 3400.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.22 | 5.22 | 5980.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.57 | 4.57 | 26720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of melanogenesis in mouse B16 cells | 20359890 |
| B16 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of melanogenesis in mouse B16 cells | 20863702 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5980.0 | nM | 5.22 | Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated f... | 30568755 |
| Acetylcholinesterase | IC50 | = | 26720.0 | nM | 4.57 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 30568755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20359890 | 10.1016/j.bmcl.2010.02.067 | B16 | 3 |
| 20863702 | 10.1016/j.bmcl.2010.08.114 | B16 | 2 |
| 30568755 | 10.1039/C8MD00399H | Amine oxidase [flavin-containing] B | 2 |
| 30568755 | 10.1039/C8MD00399H | Amine oxidase [flavin-containing] A | 2 |
| 30568755 | 10.1039/C8MD00399H | Unchecked | 1 |
| 30568755 | 10.1039/C8MD00399H | Acetylcholinesterase | 1 |
| 30568755 | 10.1039/C8MD00399H | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine