Compound Detail
CHEMBL454990
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CCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@]45C=CC(=O)O[C@@H]4O5)C[C@H]4O[C@]342)C1
Basic Information
| ChEMBL ID | CHEMBL454990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBERTSGIPSJWBL-GIUJEAEVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.09
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MH60 CHEMBL614350 | IC50 | 5.19 | 4.955 | 6400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MH60 | IC50 | = | 6400.0 | nM | 5.19 | Growth inhibition of IL6-dependent mouse MH60 cells after 72 hrs by MTT assay in... | 15620253 |
| MH60 | IC50 | = | 19100.0 | nM | 4.72 | Growth inhibition of IL-6-independent mouse MH60 cells after 72 hrs by MTT assay | 15620253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15620253 | 10.1021/np049950e | MH60 | 2 |
Data from ChEMBL 36 via Core Engine