Compound Detail
CHEMBL2334187
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Basic Information
| ChEMBL ID | CHEMBL2334187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIOFPSXTDKUONK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
1.89
ALogP
6
HBA
1
HBD
46.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 4.49 | 4.49 | 32460.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.3 | 49890.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 4.16 | 4.16 | 69300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 32460.0 | nM | 4.49 | Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... | 23353743 |
| MCF7 | IC50 | = | 49890.0 | nM | 4.3 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 23353743 |
| Lysine-specific histone demethylase 1A | IC50 | = | 69300.0 | nM | 4.16 | Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co... | 24131029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23353743 | 10.1016/j.ejmech.2012.12.046 | NON-PROTEIN TARGET | 1 |
| 23353743 | 10.1016/j.ejmech.2012.12.046 | PC-3 | 1 |
| 23353743 | 10.1016/j.ejmech.2012.12.046 | MCF7 | 1 |
| 23353743 | 10.1016/j.ejmech.2012.12.046 | MGC-803 | 1 |
| 24131029 | 10.1021/jm401002r | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine