Compound Detail
CHEMBL3746404
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CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL3746404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYSULCHOWIQAMZ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
5.98
ALogP
6
HBA
1
HBD
102.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.32
EC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 7.01 | 7.01 | 97.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.15 | 5.13 | 7100.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.38 | 4.38 | 41950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 97.0 | nM | 7.01 | Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... | 26562542 |
| MCF7 | IC50 | = | 480.0 | nM | 6.32 | Antipoliferative activity against human MCF7 cells after 48 hrs by MTT assay | 26562542 |
| ADMET | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human L02 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 7100.0 | nM | 5.15 | Antipoliferative activity against human Caco2 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 7800.0 | nM | 5.11 | Antipoliferative activity against human PC3 cells after 48 hrs by MTT assay | 26562542 |
| HepG2 | IC50 | = | 41950.0 | nM | 4.38 | Antipoliferative activity against human HepG2 cells after 48 hrs by MTT assay | 26562542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562542 | 10.1016/j.ejmech.2015.10.042 | Vitamin D3 receptor | 2 |
| 26562542 | 10.1016/j.ejmech.2015.10.042 | NON-PROTEIN TARGET | 2 |
| 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