Compound Detail
CHEMBL455527
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CC(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL455527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAQWNYLCDKHCPQ-SKHUFZRLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
8.69
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.51 | 30980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 30980.0 | nM | 4.51 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 19758808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11141100 | 10.1021/np990633v | Human immunodeficiency virus 1 | 1 |
| 11141100 | 10.1021/np990633v | H9 | 1 |
| 19758808 | 10.1016/j.bmc.2009.08.046 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine