Compound Detail
CHEMBL3759102
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Basic Information
| ChEMBL ID | CHEMBL3759102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZABKNPQUWPKTM-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
5.79
ALogP
4
HBA
1
HBD
57.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.52
Ki 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.12 | 5.12 | 7600.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | Ki | = | 88.0 | nM | 7.06 | Inhibition of recombinant human GST-tagged LSD1 catalytic domain (172 to 833 res... | 26652247 |
| MV4-11 | EC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MV4-11 cells by XTT assay | 26652247 |
| NON-PROTEIN TARGET | EC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human MOLM13 cells by XTT assay | 26652247 |
| MCF7 | EC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human MCF7 cells by XTT assay | 26652247 |
| MDA-MB-231 | EC50 | = | 7600.0 | nM | 5.12 | Antiproliferative activity against human MDA-MB-231 cells by XTT assay | 26652247 |
| ADMET | EC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human WI38 cells by MTT assay | 26652247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26652247 | 10.1021/acs.jmedchem.5b01361 | Lysine-specific histone demethylase 1A | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine