Compound Detail
CHEMBL1766549
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Basic Information
| ChEMBL ID | CHEMBL1766549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXRPREROCFYGHX-JLHYYAGUSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
3.35
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.32 | 6.32 | 479.7 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| NALM-6 CHEMBL614187 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| WM-115 CHEMBL1075611 | IC50 | 4.27 | 4.27 | 53700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 479.7 | nM | 6.32 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21405131 |
| HL-60 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human HL60 cells after 46 hrs by MTT assay | 23756061 |
| NALM-6 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay | 23756061 |
| WM-115 | IC50 | = | 53700.0 | nM | 4.27 | Cytotoxicity against human WM115 cells after 46 hrs by MTT assay | 23756061 |
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 |
| - | 10.1007/s00044-012-0058-2 | Estrogen receptor | 1 |
| - | 10.1007/s00044-012-0058-2 | MVLN | 1 |
| 23756061 | 10.1016/j.bmcl.2013.05.044 | WM-115 | 1 |
| 23756061 | 10.1016/j.bmcl.2013.05.044 | NALM-6 | 1 |
| 23756061 | 10.1016/j.bmcl.2013.05.044 | HL-60 | 1 |
| 23756061 | 10.1016/j.bmcl.2013.05.044 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine