Compound Detail
CHEMBL2336751
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COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2336751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYAPVWGUAUDHRY-KUCLMONLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
0.02
ALogP
11
HBA
6
HBD
167.5
PSA (Ų)
0.25
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of HDAC1 (unknown origin) using H3(1 to 21)K9 after 60 mins by fluore... | 28541690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24094434 | 10.1016/j.bmc.2013.09.019 | Pseudomonas aeruginosa | 5 |
| 23356964 | 10.1021/np300609u | Radical scavenging activity | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | A549 | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | Bel-7402 | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | BGC-823 | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | A2780 | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | HCT-8 | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | Peritoneal macrophage | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | Histone deacetylase 1 | 1 |
| 28541690 | 10.1021/acs.jnatprod.6b01189 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine