Compound Detail
CHEMBL2392435
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COc1cc(OC(C)=O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2392435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBNIRZPZESGMEK-KEZOAJOQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
0.86
ALogP
12
HBA
1
HBD
168.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.6
IC50 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | EC50 | 5.6 | 5.5 | 2500.0 | 2 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | EC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human K562 cells after 48 hrs by trypan blue exclusion test | 23664494 |
| K562 | EC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human K562 cells after 24 hrs by trypan blue exclusion test | 23664494 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of NF-kappaB transactivation in TNF-alpha-stimulated human K562 cells... | 24775915 |
| Unchecked | IC50 | = | 4640.0 | nM | 5.33 | Inhibition of TNFalpha-induced NF-kappa-B transcriptional activity in human K562... | 23664494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23664494 | 10.1016/j.bmc.2013.04.024 | K562 | 3 |
| 23664494 | 10.1016/j.bmc.2013.04.024 | Unchecked | 2 |
| 24775915 | 10.1016/j.bmc.2014.03.046 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine