Compound Detail
CHEMBL5204816
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Basic Information
| ChEMBL ID | CHEMBL5204816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEDSGSRYSSNECI-MUWHJKNJSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
230.1
MW (Da)
2.40
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.8
Ki 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | Ki | = | 500.0 | nM | 6.3 | Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovir... | 36105323 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human ERG by fluorescence polarization assay | 36105323 |
| Jurkat | IC50 | = | 44000.0 | nM | 4.36 | Anti-proliferative activity against human Jurkat cells assessed as reduction in ... | 36105323 |
| CCRF-CEM | IC50 | = | 49000.0 | nM | 4.31 | Anti-proliferative activity against human CCRF-CEM cells assessed as reduction i... | 36105323 |
| WI-38 | IC50 | = | 67000.0 | nM | 4.17 | Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... | 36105323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36105323 | 10.1021/acsmedchemlett.2c00294 | Lysine-specific histone demethylase 1A | 1 |
| 36105323 | 10.1021/acsmedchemlett.2c00294 | Lysine-specific histone demethylase 2 | 1 |
| 36105323 | 10.1021/acsmedchemlett.2c00294 | Unchecked | 1 |
| 36105323 | 10.1021/acsmedchemlett.2c00294 | CCRF-CEM | 1 |
| 36105323 | 10.1021/acsmedchemlett.2c00294 | Jurkat | 1 |
| 36105323 | 10.1021/acsmedchemlett.2c00294 | WI-38 | 1 |
| 36105323 | 10.1021/acsmedchemlett.2c00294 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine