Compound Detail
CHEMBL401450
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=CCC[C@H]2[C@](C)(Cc3cc(O)c(Sc4ccccc4)cc3O)[C@@H](C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL401450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCLSASFUPZDQML-QSFFNLKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
7.59
ALogP
3
HBA
2
HBD
40.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HaCaT CHEMBL614392 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of TNFalpha production in UVB irradiated human HaCaT cells administer... | 17317175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317175 | 10.1016/j.bmcl.2007.02.007 | HaCaT | 6 |
| 17317175 | 10.1016/j.bmcl.2007.02.007 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine