Compound Detail
CHEMBL4290851
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CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)cn1CC
Basic Information
| ChEMBL ID | CHEMBL4290851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQAGUZXTQVTIRL-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
10
PK Parameters
9
Publications
0
Known Names
Molecular Properties
567.8
MW (Da)
5.80
ALogP
6
HBA
1
HBD
80.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.9
EC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/Vitamin D3 receptor CHEMBL3885632 | EC50 | 7.42 | 7.42 | 38.2 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 6.9 | 6.545 | 125.4 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.33 | 5.33 | 4690.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.22 | 5.22 | 6080.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12040.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.67 | L/hr | Rattus norvegicus |
| CL | 1.66 | L/hr | Rattus norvegicus |
| F | 40.29 | % | Rattus norvegicus |
| MRT | 9.72 | hr | Rattus norvegicus |
| MRT | 11.87 | hr | Rattus norvegicus |
| T1/2 | 0.9872 | hr | Rattus norvegicus |
| T1/2 | 6.6 | hr | Rattus norvegicus |
| T1/2 | 7.65 | 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 | = | 38.2 | nM | 7.42 | Transactivation of recombinant human VDR/RXRalpha expressed in HEK293 cells afte... | 30193216 |
| Vitamin D3 receptor | IC50 | = | 125.4 | nM | 6.9 | Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluo... | 30193216 |
| Vitamin D3 receptor | IC50 | = | 650.0 | nM | 6.19 | Binding affinity to VDR in scrambled siRNA-transfected human MCF7 cells assessed... | 30193216 |
| MCF7 | IC50 | = | 2030.0 | nM | 5.69 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 30193216 |
| BXPC-3 | IC50 | = | 4690.0 | nM | 5.33 | Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay | 30193216 |
| PC-3 | IC50 | = | 6080.0 | nM | 5.22 | Antiproliferative activity against human PC3 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