Compound Detail
CHEMBL500181
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
C[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@H](O)[C@@H](CO)O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL500181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZMBUANWWLFALD-KBOQKBTBSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
765.0
MW (Da)
5.19
ALogP
11
HBA
2
HBD
123.5
PSA (Ų)
0.33
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.32
EC50 1 meas. best 5.7
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C6 CHEMBL614657 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Kd | 5.32 | 5.32 | 4800.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.11 | 5.11 | 7700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Glycophorin-A CHEMBL5806 | Kd | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C6 | EC50 | = | 2000.0 | nM | 5.7 | Inhibition of MTX-induced calcium influx in rat glioma C6 cells using 45CaCl2 in... | 22560474 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Kd | = | 4800.0 | nM | 5.32 | Binding affinity to recombinant PDE4D by surface plasmon resonance assay | 19361990 |
| Unchecked | Kd | = | 7700.0 | nM | 5.11 | Binding affinity to transmembrane alpha-helix of glycophorin A 2G/2I mutant by s... | 18947999 |
| Unchecked | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of bovine spleen PDE2 by surface plasmon resonance assay | 19361990 |
| Glycophorin-A | Kd | = | 48000.0 | nM | 4.32 | Binding affinity to transmembrane alpha-helix of glycophorin A by surface plasmo... | 18947999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22560474 | 10.1016/j.bmcl.2012.04.053 | C6 | 3 |
| 18947999 | 10.1016/j.bmcl.2008.10.020 | Glycophorin-A | 1 |
| 18947999 | 10.1016/j.bmcl.2008.10.020 | Unchecked | 1 |
| 19361990 | 10.1016/j.bmcl.2009.03.103 | Unchecked | 1 |
| 19361990 | 10.1016/j.bmcl.2009.03.103 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine