Compound Detail
CHEMBL5274906
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Basic Information
| ChEMBL ID | CHEMBL5274906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXYDJVPUNRVZON-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.16
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.18
EC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Lysine-specific demethylase 6A CHEMBL2069164 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Lysine-specific demethylase 5B CHEMBL3774295 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Lysine-specific demethylase 5C CHEMBL2163176 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 34555614 |
| MDA-MB-231 | EC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 34555614 |
| Lysine-specific demethylase 6A | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of KDM6A (unknown origin ) by TR-FRET assay | 34555614 |
| Lysine-specific demethylase 5B | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of KDM5B (unknown origin ) by TR-FRET assay | 34555614 |
| Lysine-specific demethylase 5C | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of KDM5C (unknown origin ) by TR-FRET assay | 34555614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34555614 | 10.1016/j.ejmech.2021.113855 | MCF7 | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5B | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5C | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | MDA-MB-231 | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 6A | 1 |
Data from ChEMBL 36 via Core Engine