Compound Detail
CHEMBL5076948
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Basic Information
| ChEMBL ID | CHEMBL5076948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPQZRZMRZIBNIC-OWOJBTEDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.37
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.41 | 5.41 | 3930.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.41 | 5.41 | 3910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated ... | 33957387 |
| Histone deacetylase 1 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated ... | 33957387 |
| Lysine-specific histone demethylase 1A | IC50 | = | 850.0 | nM | 6.07 | Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed ... | 33957387 |
| HCT-116 | IC50 | = | 3910.0 | nM | 5.41 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 33957387 |
| MGC-803 | IC50 | = | 3930.0 | nM | 5.41 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 33957387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33957387 | 10.1016/j.ejmech.2021.113453 | Lysine-specific histone demethylase 1A | 1 |
| 33957387 | 10.1016/j.ejmech.2021.113453 | Histone deacetylase 1 | 1 |
| 33957387 | 10.1016/j.ejmech.2021.113453 | Histone deacetylase 5 | 1 |
| 33957387 | 10.1016/j.ejmech.2021.113453 | Histone deacetylase 6 | 1 |
| 33957387 | 10.1016/j.ejmech.2021.113453 | HCT-116 | 1 |
| 33957387 | 10.1016/j.ejmech.2021.113453 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine