Compound Detail
CHEMBL3746130
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CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL3746130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGRFYHMXBZGNBO-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.07
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.06
EC50 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 5.86 | 5.86 | 1390.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.74 | 4.595 | 18400.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.6 | 4.6 | 25230.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 1390.0 | nM | 5.86 | Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... | 26562542 |
| ADMET | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human L02 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 18400.0 | nM | 4.74 | Antipoliferative activity against human PC3 cells after 48 hrs by MTT assay | 26562542 |
| HepG2 | IC50 | = | 25230.0 | nM | 4.6 | Antipoliferative activity against human HepG2 cells after 48 hrs by MTT assay | 26562542 |
| MCF7 | IC50 | = | 28600.0 | nM | 4.54 | Antipoliferative activity against human MCF7 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 35900.0 | nM | 4.45 | Antipoliferative activity against human Caco2 cells after 48 hrs by MTT assay | 26562542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562542 | 10.1016/j.ejmech.2015.10.042 | NON-PROTEIN TARGET | 2 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | Vitamin D3 receptor | 1 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | MCF7 | 1 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | HepG2 | 1 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine