Molecule Details
| InChIKey | JOGKUKXHTYWRGZ-UHFFFAOYSA-N |
|---|---|
| Compound Name | Dactolisib |
| Canonical SMILES | Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 28 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.12 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11651 |
|---|---|
| Drug Name | Dactolisib |
| CAS Number | 915019-65-7 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Dactolisib has been used in trials studying the treatment of Cancer, Solid Tumor, Renal Cancer, Breast Cancer, and Cowden Syndrome, among others. |
Categories: Antineoplastic Agents Heterocyclic Compounds, Fused-Ring
Cross-references: BindingDB: 92862 ChEBI: 71952 CHEMBL1879463 ChemSpider: 10151099 PubChem:11977753 PubChem:347828022 Wikipedia: Dactolisib ZINC: ZINC000024760115
Target Activities (28)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P78527 | PRKDC | Homo sapiens | Human | PF20500 PF20502 PF08163 PF19704 PF02259 PF02260 PF00454 | 8.9 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 8.7 | IC50 | ChEMBL;BindingDB |
| Q13315 | ATM | Homo sapiens | Human | PF02259 PF02260 PF00454 PF11640 | 8.2 | IC50 | ChEMBL;BindingDB |
| P42345 | MTOR | Homo sapiens | Human | PF02259 PF02260 PF08771 PF23593 PF11865 PF00454 | 7.8 | IC50 | ChEMBL;BindingDB |
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q13535 | ATR | Homo sapiens | Human | PF02259 PF02260 PF23593 PF25030 PF25032 PF00454 PF08064 | 7.7 | IC50 | ChEMBL |
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.6 | IC50 | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 7.6 | IC50 | ChEMBL;BindingDB |
| Q9HAZ1 | CLK4 | Homo sapiens | Human | PF00069 | 7.5 | Ki | ChEMBL |
| O00443 | PIK3C2A | Homo sapiens | Human | PF00168 PF00454 PF00792 PF00794 PF00613 PF00787 | 7.5 | IC50 | ChEMBL;BindingDB |
| O00750 | PIK3C2B | Homo sapiens | Human | PF00168 PF00454 PF00792 PF00794 PF00613 PF00787 | 7.4 | IC50 | ChEMBL;BindingDB |
| Q8N122 | RPTOR | Homo sapiens | Human | PF02985 PF14538 PF00400 | 7.4 | IC50 | ChEMBL |
| Q9BVC4 | MLST8 | Homo sapiens | Human | PF00400 | 7.4 | IC50 | ChEMBL |
| O14757 | CHEK1 | Homo sapiens | Human | PF00069 | 7.3 | Ki | ChEMBL |
| Q12851 | MAP4K2 | Homo sapiens | Human | PF00780 PF00069 | 7.3 | Ki | ChEMBL |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.1 | IC50 | ChEMBL;BindingDB |
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 7.1 | IC50 | ChEMBL;BindingDB |
| Q8WYR1 | PIK3R5 | Homo sapiens | Human | PF10486 | 7.0 | IC50 | ChEMBL |
| P07333 | CSF1R | Homo sapiens | Human | PF00047 PF25305 PF07714 | 6.5 | Ki | ChEMBL |
| P29376 | LTK | Homo sapiens | Human | PF12810 PF07714 | 6.5 | Ki | ChEMBL |
| Q8NEB9 | PIK3C3 | Homo sapiens | Human | PF00454 PF00792 PF00613 | 6.3 | IC50 | ChEMBL;BindingDB |
| P50613 | CDK7 | Homo sapiens | Human | PF00069 | 6.3 | Ki | ChEMBL |
| Q9Y4K4 | MAP4K5 | Homo sapiens | Human | PF00780 PF00069 | 6.3 | Ki | ChEMBL |
| P08581 | MET | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 6.1 | Ki | ChEMBL |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.1 | Ki | ChEMBL |
| Q9UM73 | ALK | Homo sapiens | Human | PF12810 PF00629 PF07714 | 6.1 | Ki | ChEMBL |
| P52333 | JAK3 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 6.0 | IC50 | ChEMBL;BindingDB |
| Q5S007 | LRRK2 | Homo sapiens | Human | PF23745 PF23744 PF23748 PF16095 PF25497 PF13855 PF00069 PF08477 | 6.0 | Ki | ChEMBL |