Molecule Details
| InChIKey | OLUKILHGKRVDCT-UHFFFAOYSA-N |
|---|---|
| Compound Name | Alsterpaullone |
| Canonical SMILES | O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 44 |
| Pfam Stratification | Unknown |
| Avg pChEMBL | 6.97 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04014 |
|---|---|
| Drug Name | Alsterpaullone |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: CDC2 Protein Kinase Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 7262 ChEBI: 138488 CHEMBL50894 ChemSpider: 4185120 PDB: ATU PubChem:5005498 PubChem:46504736 Therapeutic Targets Database: DNC000188 ZINC: ZINC000000023894
Target Activities (44)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P49840 | GSK3A | Homo sapiens | Human | PF00069 | 8.4 | IC50 | ChEMBL;BindingDB |
| P49841 | GSK3B | Homo sapiens | Human | PF00069 | 8.4 | IC50 | ChEMBL;BindingDB |
| P28482 | MAPK1 | Homo sapiens | Human | PF00069 | 8.3 | IC50 | ChEMBL;BindingDB |
| P50750 | CDK9 | Homo sapiens | Human | PF00069 | 7.9 | Ki | ChEMBL |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 7.8 | pIC50 | TTD_MultiTarget |
| P20248 | CCNA2 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 7.8 | IC50 | ChEMBL |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 7.8 | pIC50 | TTD_MultiTarget |
| P78396 | CCNA1 | Homo sapiens | Human | PF02984 PF00134 PF16500 | 7.8 | IC50 | ChEMBL |
| O96017 | CHEK2 | Homo sapiens | Human | PF00498 PF00069 | 7.7 | Ki | ChEMBL |
| P27361 | MAPK3 | Homo sapiens | Human | PF00069 | 7.7 | IC50 | ChEMBL;BindingDB |
| O95067 | CCNB2 | Homo sapiens | Human | PF02984 PF00134 | 7.5 | IC50 | ChEMBL |
| P14635 | CCNB1 | Homo sapiens | Human | PF02984 PF00134 | 7.5 | IC50 | ChEMBL |
| Q8WWL7 | CCNB3 | Homo sapiens | Human | PF02984 PF00134 | 7.5 | IC50 | ChEMBL |
| O95819 | MAP4K4 | Homo sapiens | Human | PF00780 PF00069 | 7.4 | Ki | ChEMBL |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 7.4 | IC50 | ChEMBL;BindingDB |
| Q15078 | CDK5R1 | Homo sapiens | Human | PF03261 | 7.4 | IC50 | ChEMBL;BindingDB |
| Q04771 | ACVR1 | Homo sapiens | Human | PF01064 PF07714 PF08515 | 7.2 | Ki | ChEMBL |
| Q8N4C8 | MINK1 | Homo sapiens | Human | PF00780 PF00069 | 7.1 | Ki | ChEMBL |
| Q9Y4K4 | MAP4K5 | Homo sapiens | Human | PF00780 PF00069 | 7.1 | Ki | ChEMBL |
| Q8N4C6 | NIN | Homo sapiens | Human | — | 7.0 | Ki | BindingDB |
| O15530 | PDPK1 | Homo sapiens | Human | PF14593 PF00069 | 6.9 | Ki | ChEMBL |
| Q12851 | MAP4K2 | Homo sapiens | Human | PF00780 PF00069 | 6.9 | Ki | ChEMBL |
| O00444 | PLK4 | Homo sapiens | Human | PF00069 PF18190 PF18409 | 6.8 | Ki | ChEMBL |
| P35916 | FLT4 | Homo sapiens | Human | PF07679 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 6.8 | Ki | ChEMBL |
| Q8TDC3 | BRSK1 | Homo sapiens | Human | PF21122 PF00069 PF21115 | 6.8 | Ki | ChEMBL |
| O96020 | CCNE2 | Homo sapiens | Human | PF02984 PF00134 | 6.7 | IC50 | ChEMBL |
| P24864 | CCNE1 | Homo sapiens | Human | PF02984 PF00134 | 6.7 | IC50 | ChEMBL |
| Q13188 | STK3 | Homo sapiens | Human | PF11629 PF00069 | 6.7 | Ki | ChEMBL |
| Q5VT25 | CDC42BPA | Homo sapiens | Human | PF00130 PF00780 PF08826 PF15796 PF25346 PF00069 PF00433 | 6.7 | Ki | ChEMBL |
| O00311 | CDC7 | Homo sapiens | Human | PF00069 | 6.4 | Ki | ChEMBL |
| P12931 | SRC | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.4 | Ki | ChEMBL |
| P68400 | CSNK2A1 | Homo sapiens | Human | PF00069 | 6.4 | Ki | ChEMBL |
| Q7KZI7 | MARK2 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.4 | Ki | ChEMBL |
| Q96RG2 | PASK | Homo sapiens | Human | PF13426 PF00069 | 6.4 | Ki | ChEMBL |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | Ki | BindingDB |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.3 | Ki | ChEMBL |
| P27448 | MARK3 | Homo sapiens | Human | PF02149 PF00069 PF00627 | 6.2 | Ki | ChEMBL |
| O96013 | PAK4 | Homo sapiens | Human | PF00786 PF00069 | 6.1 | Ki | ChEMBL |
| P49336 | CDK8 | Homo sapiens | Human | PF00069 | 6.1 | Ki | ChEMBL |
| P51617 | IRAK1 | Homo sapiens | Human | PF00531 PF00069 | 6.1 | Ki | ChEMBL |
| Q16513 | PKN2 | Homo sapiens | Human | PF02185 PF00069 PF00433 | 6.1 | Ki | ChEMBL |
| P07333 | CSF1R | Homo sapiens | Human | PF00047 PF25305 PF07714 | 6.0 | Ki | ChEMBL |
| Q04912 | MST1R | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 6.0 | Ki | ChEMBL |
| Q96PF2 | TSSK2 | Homo sapiens | Human | PF00069 | 6.0 | Ki | ChEMBL |