Compound Detail
CHEMBL3329855
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COc1ccccc1NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3329855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRRYBMBSJSROEL-CLQSBWPVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
607.8
MW (Da)
5.77
ALogP
6
HBA
4
HBD
116.1
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.96 | 4.96 | 10910.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.79 | 4.79 | 16250.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.73 | 4.73 | 18440.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.72 | 4.72 | 18960.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.46 | 4.46 | 34500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 10910.0 | nM | 4.96 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25151580 |
| NON-PROTEIN TARGET | IC50 | = | 16250.0 | nM | 4.79 | Cytotoxicity against human SMMC-7404 cells after 48 hrs by MTT assay | 25151580 |
| NCI-H460 | IC50 | = | 18440.0 | nM | 4.73 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 25151580 |
| MGC-803 | IC50 | = | 18960.0 | nM | 4.72 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 25151580 |
| HeLa | IC50 | = | 34500.0 | nM | 4.46 | Cytotoxicity against human HeLa 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