Compound Detail
CHEMBL4742362
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Basic Information
| ChEMBL ID | CHEMBL4742362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBVSJDGGRQITQY-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
5.82
ALogP
6
HBA
2
HBD
58.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.42 | 7.42 | 37.7 | 1 |
| A549 CHEMBL392 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.43 | 5.43 | 3690.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.39 | 5.39 | 4070.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.18 | 5.18 | 6590.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.69 | 4.69 | 20370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 37.68 | nM | 7.42 | Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate prei... | 32229389 |
| A549 | IC50 | = | 2820.0 | nM | 5.55 | Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK8... | 32229389 |
| NB-4 | IC50 | = | 2880.0 | nM | 5.54 | Antiproliferative activity against human NB-4 cells incubated for 72 hrs by CCK8... | 32229389 |
| MGC-803 | IC50 | = | 3690.0 | nM | 5.43 | Antiproliferative activity against human MGC-803 cells incubated for 72 hrs by C... | 32229389 |
| PC-3 | IC50 | = | 4070.0 | nM | 5.39 | Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... | 32229389 |
| MCF7 | IC50 | = | 6590.0 | nM | 5.18 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 32229389 |
| THP-1 | IC50 | = | 20370.0 | nM | 4.69 | Antiproliferative activity against human THP-1 cells incubated for 72 hrs by CCK... | 32229389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32229389 | 10.1016/j.ejmech.2020.112243 | Lysine-specific histone demethylase 1A | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | A549 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | MGC-803 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | MCF7 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | PC-3 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | THP-1 | 1 |
| 32229389 | 10.1016/j.ejmech.2020.112243 | NB-4 | 1 |
Data from ChEMBL 36 via Core Engine