Compound Detail
CHEMBL1096933
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CC(C)c1cc2c3c(c1OC(=O)Cc1c[nH]c4ccccc14)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
Basic Information
| ChEMBL ID | CHEMBL1096933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUGGGTAXAJKYCP-YUDQIZAISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
6.37
ALogP
4
HBA
1
HBD
68.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AGS CHEMBL613860 | IC50 | 4.07 | 4.07 | 85600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 85600.0 | nM | 4.07 | Cytotoxicity against human AGS cells after 24 hrs by neutral red uptake assay | 20359186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20359186 | 10.1021/np900822x | Mus musculus | 1 |
| 20359186 | 10.1021/np900822x | MRC5 | 1 |
| 20359186 | 10.1021/np900822x | AGS | 1 |
| 20359186 | 10.1021/np900822x | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine