Compound Detail
CHEMBL1766624
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Basic Information
| ChEMBL ID | CHEMBL1766624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJFXWVMIPDREFG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
272.7
MW (Da)
3.77
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.13 | 5.13 | 7370.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.21 | 4.21 | 61900.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.16 | 4.16 | 69300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 7370.0 | nM | 5.13 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21405131 |
| HeLa | IC50 | = | 61900.0 | nM | 4.21 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 29074256 |
| BT-549 | IC50 | = | 69300.0 | nM | 4.16 | Cytotoxicity against human BT549 cells assessed as reduction in cell viability a... | 29074256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24169316 | 10.1016/j.bmc.2013.10.004 | Amine oxidase [flavin-containing] B | 2 |
| 21405131 | 10.1021/jm1013709 | Amine oxidase [flavin-containing] A | 1 |
| 21405131 | 10.1021/jm1013709 | Amine oxidase [flavin-containing] B | 1 |
| 29074256 | 10.1016/j.bmcl.2017.10.026 | HeLa | 1 |
| 29074256 | 10.1016/j.bmcl.2017.10.026 | BT-549 | 1 |
| 29074256 | 10.1016/j.bmcl.2017.10.026 | Vero | 1 |
Data from ChEMBL 36 via Core Engine