Compound Detail
CHEMBL4288947
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Basic Information
| ChEMBL ID | CHEMBL4288947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVNHJQNOXRZEDR-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
10
PK Parameters
9
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
5.69
ALogP
5
HBA
1
HBD
46.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
EC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/Vitamin D3 receptor CHEMBL3885632 | EC50 | 8.19 | 8.19 | 6.4 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 7.05 | 6.53 | 89.1 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.29 | 5.29 | 5160.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11790.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20370.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.42 | L/hr | Rattus norvegicus |
| CL | 0.99 | L/hr | Rattus norvegicus |
| F | 43.19 | % | Rattus norvegicus |
| MRT | 8.08 | hr | Rattus norvegicus |
| MRT | 15.67 | hr | Rattus norvegicus |
| T1/2 | 0.9543 | hr | Rattus norvegicus |
| T1/2 | 4.72 | hr | Rattus norvegicus |
| T1/2 | 10.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/Vitamin D3 receptor | EC50 | = | 6.41 | nM | 8.19 | Transactivation of recombinant human VDR/RXRalpha expressed in HEK293 cells afte... | 30193216 |
| Vitamin D3 receptor | IC50 | = | 89.1 | nM | 7.05 | Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluo... | 30193216 |
| Vitamin D3 receptor | IC50 | = | 970.0 | nM | 6.01 | Binding affinity to VDR in scrambled siRNA-transfected human MCF7 cells assessed... | 30193216 |
| PC-3 | IC50 | = | 4010.0 | nM | 5.4 | Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay | 30193216 |
| BXPC-3 | IC50 | = | 5130.0 | nM | 5.29 | Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay | 30193216 |
| MCF7 | IC50 | = | 5160.0 | nM | 5.29 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 30193216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30193216 | 10.1016/j.ejmech.2018.08.085 | MCF7 | 23 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | Rattus norvegicus | 9 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | Vitamin D3 receptor | 3 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | Mus musculus | 3 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | BXPC-3 | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | PC-3 | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | Retinoic acid receptor RXR-alpha/Vitamin D3 receptor | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | No relevant target | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine