Compound Detail
CHEMBL4212776
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Basic Information
| ChEMBL ID | CHEMBL4212776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSLVJLAOGSUGOR-UDWIEESQSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.9
MW (Da)
1.83
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.58 | 7.58 | 26.1 | 1 |
| EC9706 CHEMBL4296412 | IC50 | 5.67 | 5.67 | 2150.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.17 | 5.17 | 6820.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.98 | 4.98 | 10520.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.96 | 4.96 | 10990.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.78 | 4.78 | 16450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 26.13 | nM | 7.58 | Inhibition of LSD1 (unknown origin) | 29037950 |
| EC9706 | IC50 | = | 2150.0 | nM | 5.67 | Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay | 29475156 |
| ECa-109 cell line | IC50 | = | 2840.0 | nM | 5.55 | Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay | 29475156 |
| SMMC-7721 | IC50 | = | 6820.0 | nM | 5.17 | Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... | 29475156 |
| PC-3 | IC50 | = | 10520.0 | nM | 4.98 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 29475156 |
| MGC-803 | IC50 | = | 10990.0 | nM | 4.96 | Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay | 29475156 |
| MCF7 | IC50 | = | 16450.0 | nM | 4.78 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 29475156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29037950 | 10.1016/j.bmcl.2017.10.003 | Lysine-specific histone demethylase 1A | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | SMMC-7721 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | EC9706 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | ECa-109 cell line | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | MGC-803 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | MCF7 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine