Compound Detail
CHEMBL4291655
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CCn1c(C(=O)NCCC(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL4291655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSFSPBOISJMUAI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
4.94
ALogP
6
HBA
2
HBD
114.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.84 | 4.84 | 14360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 14360.0 | nM | 4.84 | 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 |
Data from ChEMBL 36 via Core Engine