Molecule Details
| InChIKey | TZBJGXHYKVUXJN-UHFFFAOYSA-N |
|---|---|
| Compound Name | Genistein |
| Canonical SMILES | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.89 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01645 |
|---|---|
| Drug Name | Genistein |
| CAS Number | 446-72-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines. Additionally, g... |
Categories: Anticarcinogenic Agents Antineoplastic Agents BCRP/ABCG2 Inhibitors Benzopyrans Chromones Compounds used in a research, industrial, or household setting Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (weak) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (moderate) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (weak) Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors Estrogens, Non-Steroidal Flavonoids Heterocyclic Compounds, Fused-Ring Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Isoflavones OATP1B1/SLCO1B1 Inhibitors Organic Anion Transporting Polypeptide 2B1 Inhibitors P-glycoprotein inhibitors Phytoestrogens Protective Agents Protein Kinase Inhibitors Pyrans Tyrosine Kinase Inhibitors
Cross-references: BindingDB: 19459 ChEBI: 28088 CHEMBL44 ChemSpider: 4444448 Guide to Pharmacology: 2826 IUPHAR: 2826 C06563 PDB: GEN PharmGKB: PA165109660 PubChem:5280961 PubChem:46509060 RxCUI: 25696 Therapeutic Targets Database: DCL000330 Wikipedia: Genistein ZINC: ZINC000018825330
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P11474 | ESRRA | Homo sapiens | Human | PF00104 PF00105 | 8.0 | IC50 | ChEMBL;BindingDB |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 7.6 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 7.6 | IC50 | ChEMBL;BindingDB |
| Q06278 | AOX1 | Homo sapiens | Human | PF01315 PF03450 PF00941 PF00111 PF01799 PF02738 PF20256 | 6.5 | IC50 | ChEMBL;BindingDB |
| O95718 | ESRRB | Homo sapiens | Human | PF00104 PF00105 | 6.4 | IC50 | ChEMBL;BindingDB |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 6.4 | IC50 | ChEMBL;BindingDB |
| P45985 | MAP2K4 | Homo sapiens | Human | PF00069 | 6.4 | IC50 | ChEMBL;BindingDB |
| P27487 | DPP4 | Homo sapiens | Human | PF00930 PF00326 | 6.3 | IC50 | ChEMBL;BindingDB |
| P27338 | MAOB | Homo sapiens | Human | PF01593 | 6.1 | IC50 | ChEMBL |
| P21397 | MAOA | Homo sapiens | Human | PF01593 | 6.0 | IC50 | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.0 | IC50 | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 9.2 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (28)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02766 | TTR | Transthyretin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inducer | enzymes |
| P00185 | Cyp1a1 | Cytochrome P450 1A1 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P04800 | P04800 | Cytochrome P450 3A1 | substrate | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P05183 | P05183 | Cytochrome P450 3A2 | substrate | enzymes |
| P13569 | CFTR | Cystic fibrosis transmembrane conductance regulator | activator | targets |
| O95718 | ESRRB | Steroid hormone receptor ERR2 | agonist | targets |
| P11474 | ESRRA | Steroid hormone receptor ERR1 | agonist | targets |
| O75469 | NR1I2 | Nuclear receptor subfamily 1 group I member 2 | binder | targets |
| P03372 | ESR1 | Estrogen receptor | binder | targets |
| P04278 | SHBG | Sex hormone-binding globulin | binder | targets |
| P11388 | TOP2A | DNA topoisomerase 2-alpha | binder | targets |
| P31749 | AKT1 | RAC-alpha serine/threonine-protein kinase | binder | targets |
| Q14289 | PTK2B | Protein-tyrosine kinase 2-beta | binder | targets |
| Q15596 | NCOA2 | Nuclear receptor coactivator 2 | binder | targets |
| Q15788 | NCOA1 | Nuclear receptor coactivator 1 | binder | targets |
| Q16678 | CYP1B1 | Cytochrome P450 1B1 | binder | targets |
| Q99527 | GPER1 | G-protein coupled estrogen receptor 1 | binder | targets |
| Q92731 | ESR2 | Estrogen receptor beta | modulator | targets |
| O94956 | SLCO2B1 | Solute carrier organic anion transporter family member 2B1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| P33527 | ABCC1 | Multidrug resistance-associated protein 1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |