Compound Detail
CHEMBL346119
THEAFLAVIN Enter ChEMBL ID:
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O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
Basic Information
| ChEMBL ID | CHEMBL346119 |
| Name | THEAFLAVIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPMYMEWFZKHGAX-ZKSIBHASSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
2.21
ALogP
12
HBA
9
HBD
217.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Ki 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.16 | 6.16 | 690.0 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.8 | 5.75 | 1600.0 | 2 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 691.83 | nM | 6.16 | Binding affinity to BCL2 | 18040043 |
| Apoptosis regulator Bcl-2 | Ki | = | 690.0 | nM | 6.16 | Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by flu... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
| Cyclin-dependent kinase 2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human CYP17 C17,20-lyase activity | 37191389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36701569 | 10.1021/acs.jmedchem.2c01731 | Cyclin-dependent kinase 2 | 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 |
| 18040043 | 10.1073/pnas.0709443104 | Apoptosis regulator Bcl-2 | 1 |
| - | 10.1007/s00044-009-9233-5 | Apoptosis regulator Bcl-2 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 37191389 | 10.1021/acs.jmedchem.3c00442 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine