Compound Detail
CHEMBL216884
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Basic Information
| ChEMBL ID | CHEMBL216884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPIYGGWYEOSIPY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
10
PK Parameters
13
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.22
ALogP
5
HBA
3
HBD
74.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 360.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1250.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3300.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 83.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 36.0 | % | Mus musculus |
| F | 100.0 | % | Mus musculus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 0.17 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of... | 17107790 |
| MCF7 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of MCF7 cell proliferation (mean of two experiments) | 17107790 |
| HCT-116 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of HCT116 cell proliferation (mean of two experiments) | 17107790 |
| MDA-MB-231 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) | 17107790 |
| Cytochrome P450 3A4 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of CYP450 3A4 | 17107790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Mus musculus | 7 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Rattus norvegicus | 5 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | ADMET | 4 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Cytochrome P450 2D6 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Cytochrome P450 3A4 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Cytochrome P450 1A2 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Histone deacetylase 1 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Cytochrome P450 2C9 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Cytochrome P450 2C19 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | Caco-2 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | MCF7 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | HCT-116 | 1 |
| 17107790 | 10.1016/j.bmcl.2006.10.045 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine