Compound Detail
CHEMBL1818693
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CC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1818693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYPOWHGQLJLYRT-JBOMQSBKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.90
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 7.06 | 7.06 | 87.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 87.35 | nM | 7.06 | Induction of apoptosis in human NCI-H460 cells in serum free medium after 12 hrs... | 21572583 |
| NCI-H460 | IC50 | = | 87.0 | nM | 7.06 | Cytotoxicity in human NCI-H460 cells in serum free medium at 50 nM after 12 hrs ... | 21572583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21572583 | 10.1021/ml100291n | NCI-H460 | 23 |
Data from ChEMBL 36 via Core Engine