Compound Detail
CHEMBL3747703
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CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3747703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVDLXGBGDRSWNJ-MNDZQCTGSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
5.94
ALogP
5
HBA
3
HBD
100.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.9
EC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 6.41 | 6.41 | 389.3 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.72 | 5.595 | 1900.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 2.3 | nM | 8.64 | Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as inducti... | 26562542 |
| HepG2 | IC50 | = | 127.0 | nM | 6.9 | Antipoliferative activity against human HepG2 cells after 48 hrs by MTT assay | 26562542 |
| Vitamin D3 receptor | IC50 | = | 389.3 | nM | 6.41 | Binding affinity to vitamin D3 receptor (unknown origin) after 4 hrs using fluor... | 26562542 |
| ADMET | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human L02 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 1900.0 | nM | 5.72 | Antipoliferative activity against human PC3 cells after 48 hrs by MTT assay | 26562542 |
| MCF7 | IC50 | = | 2000.0 | nM | 5.7 | Antipoliferative activity against human MCF7 cells after 48 hrs by MTT assay | 26562542 |
| NON-PROTEIN TARGET | IC50 | = | 3400.0 | nM | 5.47 | 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 | 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