Compound Detail
CHEMBL434864
THEAFLAVIN DIGALLATE Enter ChEMBL ID:
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O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL434864 |
| Name | THEAFLAVIN DIGALLATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEASWHWETFMWCV-ISBUVJFSSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
868.7
MW (Da)
4.18
ALogP
20
HBA
13
HBD
351.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.56
Ki 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.82 | 5.82 | 1510.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.56 | 5.56 | 2754.2 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.47 | 5.47 | 3420.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.35 | 5.35 | 4466.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 3 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 3 |
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.1016/0960-894X(96)00095-9 | H9 | 1 |
| - | 10.1016/0960-894X(96)00095-9 | Human immunodeficiency virus 1 | 1 |
| 37776575 | 10.1016/j.ejmech.2023.115820 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine