Compound Detail
CHEMBL97629
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Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCOCC4)c(O)cc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL97629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWKDCEXMEJBCJZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.75
ALogP
7
HBA
3
HBD
125.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Histone deacetylase CHEMBL2093865 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 500.0 | nM | 6.3 | Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1). | 14684344 |
| HCT-116 | IC50 | = | 1000.0 | nM | 6.0 | In vitro antiproliferative activity against human cancer cell line HCT116 using ... | 14684344 |
| Histone deacetylase | EC50 | = | 2000.0 | nM | 5.7 | Effect on induced hyperacetylation of histones in whole cells | 14684344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684344 | 10.1016/j.bmcl.2003.08.083 | Histone deacetylase 1 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | HCT-116 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | Histone deacetylase | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | A549 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | PANC-1 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | DU-145 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | COLO 205 | 1 |
| 14684344 | 10.1016/j.bmcl.2003.08.083 | SW48 | 1 |
Data from ChEMBL 36 via Core Engine