Compound Detail
CHEMBL3758988
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Basic Information
| ChEMBL ID | CHEMBL3758988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTRNASVIWCTTMA-MOPGFXCFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
2.11
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.08
IC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 7.08 | 7.08 | 84.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 77.0 | nM | 7.11 | Covalent inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 t... | 26652247 |
| MV4-11 | EC50 | = | 84.0 | nM | 7.08 | Antiproliferative activity against human MV4-11 cells by XTT assay | 26652247 |
| NON-PROTEIN TARGET | EC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against human MOLM13 cells by XTT assay | 26652247 |
| MCF7 | EC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against human MCF7 cells by XTT assay | 26652247 |
| MDA-MB-231 | EC50 | = | 8900.0 | nM | 5.05 | Antiproliferative activity against human MDA-MB-231 cells by XTT assay | 26652247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26652247 | 10.1021/acs.jmedchem.5b01361 | ADMET | 1 |
| 26652247 | 10.1021/acs.jmedchem.5b01361 | MDA-MB-231 | 1 |
| 26652247 | 10.1021/acs.jmedchem.5b01361 | MCF7 | 1 |
| 26652247 | 10.1021/acs.jmedchem.5b01361 | NON-PROTEIN TARGET | 1 |
| 26652247 | 10.1021/acs.jmedchem.5b01361 | MV4-11 | 1 |
| 26652247 | 10.1021/acs.jmedchem.5b01361 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine