Compound Detail
CHEMBL97272
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Basic Information
| ChEMBL ID | CHEMBL97272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXQMHYGLGPUUDQ-AWNIVKPZSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
3.30
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
EC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.0 | 6.9 | 100.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
| HCT-116 CHEMBL394 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibition of partially purified recombinant human Histone deacetylase ... | 11597413 |
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory activity on partially purified recombinant human Histone deacetylase ... | 12593661 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC | 19136179 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC | 19136179 |
| Histone deacetylase 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,00... | - |
| HCT-116 | EC50 | = | 800.0 | nM | 6.1 | In vitro antiproliferative activity against human colon cancer HCT 116 cells det... | 11597413 |
| Histone deacetylase 1 | EC50 | = | 5000.0 | nM | 5.3 | Concentration of compound required for acetylation of histone-4 in human T24 can... | 11597413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597413 | 10.1016/s0960-894x(01)00552-2 | Histone deacetylase 1 | 2 |
| 19136179 | 10.1016/j.ejmech.2008.12.008 | Unchecked | 2 |
| 11597413 | 10.1016/s0960-894x(01)00552-2 | HCT-116 | 1 |
| 12593661 | 10.1021/jm020377a | Histone deacetylase 1 | 1 |
| 12593661 | 10.1021/jm020377a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine