Compound Detail
CHEMBL3329864
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C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3cccc4ccccc34)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3329864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWCXUWNPCKUQBK-BNXZFNHUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
627.9
MW (Da)
6.92
ALogP
5
HBA
4
HBD
106.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.85 | 4.85 | 14010.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.78 | 4.78 | 16590.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.7 | 4.7 | 19880.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.69 | 4.69 | 20440.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.67 | 4.67 | 21310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 14010.0 | nM | 4.85 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 25151580 |
| NCI-H460 | IC50 | = | 16590.0 | nM | 4.78 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 25151580 |
| MGC-803 | IC50 | = | 19880.0 | nM | 4.7 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 25151580 |
| NON-PROTEIN TARGET | IC50 | = | 20440.0 | nM | 4.69 | Cytotoxicity against human SMMC-7404 cells after 48 hrs by MTT assay | 25151580 |
| HepG2 | IC50 | = | 21310.0 | nM | 4.67 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25151580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25151580 | 10.1016/j.ejmech.2014.08.003 | MGC-803 | 1 |
| 25151580 | 10.1016/j.ejmech.2014.08.003 | NCI-H460 | 1 |
| 25151580 | 10.1016/j.ejmech.2014.08.003 | HepG2 | 1 |
| 25151580 | 10.1016/j.ejmech.2014.08.003 | HeLa | 1 |
| 25151580 | 10.1016/j.ejmech.2014.08.003 | NON-PROTEIN TARGET | 1 |
| 25151580 | 10.1016/j.ejmech.2014.08.003 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine