Compound Detail
CHEMBL365234
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Basic Information
| ChEMBL ID | CHEMBL365234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XESIWQIMUSNPRO-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
244.2
MW (Da)
2.06
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
| COLO 320 CHEMBL614257 | IC50 | 4.62 | 4.62 | 23700.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.54 | 4.54 | 28500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.47 | 4.47 | 33800.0 | 1 |
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 3800.0 | nM | 5.42 | Concentration required to inhibit monoamine oxidase activity by 50% | 15482934 |
| MCF7 | IC50 | = | 23400.0 | nM | 4.63 | Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay | 28376372 |
| MDA-MB-231 | IC50 | = | 23800.0 | nM | 4.62 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... | 28376372 |
| COLO 320 | IC50 | = | 23700.0 | nM | 4.62 | Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... | 28376372 |
| K562 | IC50 | = | 28500.0 | nM | 4.54 | Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay | 28376372 |
| HepG2 | IC50 | = | 33800.0 | nM | 4.47 | Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay | 28376372 |
| Sodium/potassium-transporting ATPase | IC50 | = | 65000.0 | nM | 4.19 | High Throughput Screening Assay: The purified Na/K-ATPase was prepared from pig ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482934 | 10.1016/j.bmcl.2004.08.066 | Amine oxidase [flavin-containing] A | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Staphylococcus aureus | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Streptococcus pneumoniae | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Streptococcus pyogenes | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Moraxella catarrhalis | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Haemophilus influenzae | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Escherichia coli | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | HepG2 | 1 |
| 22537683 | 10.1016/j.bmc.2012.03.074 | Jurkat | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MDA-MB-231 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | MCF7 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | HepG2 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | K562 | 1 |
| 28376372 | 10.1016/j.ejmech.2017.03.068 | COLO 320 | 1 |
Data from ChEMBL 36 via Core Engine