Compound Detail
CHEMBL4788345
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CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]3[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O
Basic Information
| ChEMBL ID | CHEMBL4788345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGGKRBSGECEICL-XJJRUBNXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
-3.12
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human Panc-1 cells incubated for 72 hrs by sulphorhodamine ... | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33289552 | 10.1021/acs.jmedchem.0c01449 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine