Compound Detail
CHEMBL4279504
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL4279504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZDVAZQHSUPKBU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
4.42
ALogP
6
HBA
2
HBD
103.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.19
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5818 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 6430.0 | nM | 5.19 | Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay | 30193216 |
| MCF7 | IC50 | = | 6470.0 | nM | 5.19 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 30193216 |
| PC-3 | IC50 | = | 6890.0 | nM | 5.16 | 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 | BXPC-3 | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | MCF7 | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | PC-3 | 1 |
| 30193216 | 10.1016/j.ejmech.2018.08.085 | 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