Compound Detail
CHEMBL4282979
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CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL4282979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSCZOJWVKKAUBH-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
4.84
ALogP
6
HBA
2
HBD
97.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7293 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 9520.0 | nM | 5.02 | Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay | 30193216 |
| MCF7 | IC50 | = | 10780.0 | nM | 4.97 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 30193216 |
| BXPC-3 | IC50 | = | 15300.0 | nM | 4.82 | Antiproliferative activity against human BxPC3 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