Compound Detail
CHEMBL4782988
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Basic Information
| ChEMBL ID | CHEMBL4782988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LERLFDFPFJEQDF-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.63
ALogP
5
HBA
4
HBD
116.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end resid... | 32151834 |
| Histone deacetylase 8 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... | 32151834 |
| Histone deacetylase 2 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) ... | 32151834 |
| MCF7 | IC50 | = | 7400.0 | nM | 5.13 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 32151834 |
| HCT-116 | IC50 | = | 10600.0 | nM | 4.97 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 32151834 |
| HeLa | IC50 | = | 20100.0 | nM | 4.7 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32151834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32151834 | 10.1016/j.ejmech.2020.112189 | Histone deacetylase 1 | 1 |
| 32151834 | 10.1016/j.ejmech.2020.112189 | Histone deacetylase 2 | 1 |
| 32151834 | 10.1016/j.ejmech.2020.112189 | Histone deacetylase 8 | 1 |
| 32151834 | 10.1016/j.ejmech.2020.112189 | HCT-116 | 1 |
| 32151834 | 10.1016/j.ejmech.2020.112189 | MCF7 | 1 |
| 32151834 | 10.1016/j.ejmech.2020.112189 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine