Compound Detail
CHEMBL2164981
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COc1cc(/C=C/C(=O)OC/C(C)=C/Cc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2164981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMTUODQQJGUHQG-PFFISDNPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names
Molecular Properties
530.5
MW (Da)
5.04
ALogP
9
HBA
4
HBD
146.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of tyrosinase using L-dihydroxyphenylalanine as substrate preincubate... | 23113717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23113717 | 10.1021/np300576w | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine