Compound Detail
CHEMBL541474
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Basic Information
| ChEMBL ID | CHEMBL541474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZKUYIZWDAKOCL-YHYXMXQVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
1.51
ALogP
2
HBA
3
HBD
56.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12430.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.84 | 4.84 | 14333.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.61 | 4.61 | 24333.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 12430.0 | nM | 4.91 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28531811 |
| Amine oxidase [flavin-containing] A | IC50 | = | 14333.0 | nM | 4.84 | Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... | 22781190 |
| Amine oxidase [flavin-containing] B | IC50 | = | 24333.0 | nM | 4.61 | Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... | 22781190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28531811 | 10.1016/j.ejmech.2017.05.012 | Calf thymus DNA | 4 |
| 22077389 | 10.1021/jm201243p | Unchecked | 3 |
| 19743860 | 10.1021/jm900564x | Leishmania donovani | 2 |
| 37348572 | 10.1016/j.bmcl.2023.129383 | Aryl hydrocarbon receptor | 1 |
| - | 10.6019/CHEMBL4513135 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513135 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513135 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513135 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513135 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513135 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513135 | Candida albicans | 1 |
| 28531811 | 10.1016/j.ejmech.2017.05.012 | MCF7 | 1 |
| 28531811 | 10.1016/j.ejmech.2017.05.012 | T47D | 1 |
| 28531811 | 10.1016/j.ejmech.2017.05.012 | K562 | 1 |
| 28531811 | 10.1016/j.ejmech.2017.05.012 | HL-60 | 1 |
| 22781190 | 10.1016/j.bmcl.2012.06.058 | Amine oxidase [flavin-containing] A | 1 |
| 22781190 | 10.1016/j.bmcl.2012.06.058 | Amine oxidase [flavin-containing] B | 1 |
| 22781190 | 10.1016/j.bmcl.2012.06.058 | Unchecked | 1 |
| 22077389 | 10.1021/jm201243p | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine