Molecule Details
| InChIKey | JRNJNYBQQYBCLE-UHFFFAOYSA-N |
|---|---|
| Compound Name | (4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone |
| Canonical SMILES | COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 40 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.38 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08094 |
|---|---|
| Drug Name | RO-4584820 |
| CAS Number | 741713-40-6 |
| Groups | investigational |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 12621 CHEMBL384304 ChemSpider: 5294043 PDB: LIA PubChem:6918852 PubChem:99444565 ZINC: ZINC000013983251
Target Activities (40)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q00536 | CDK16 | Homo sapiens | Human | PF00069 | 9.3 | Kd | ChEMBL;BindingDB |
| Q00537 | CDK17 | Homo sapiens | Human | PF00069 | 9.1 | Kd | ChEMBL;BindingDB |
| P11802 | CDK4 | Homo sapiens | Human | PF00069 | 9.0 | Kd | ChEMBL;BindingDB |
| P24385 | CCND1 | Homo sapiens | Human | PF02984 PF00134 | 9.0 | IC50 | ChEMBL |
| P06493 | CDK1 | Homo sapiens | Human | PF00069 | 8.7 | Ki | ChEMBL;BindingDB |
| Q9UPZ9 | CILK1 | Homo sapiens | Human | PF00069 | 8.7 | Kd | ChEMBL;BindingDB |
| P24941 | CDK2 | Homo sapiens | Human | PF00069 | 8.5 | pIC50 | TTD_MultiTarget |
| Q00526 | CDK3 | Homo sapiens | Human | PF00069 | 8.5 | Kd | ChEMBL;BindingDB |
| Q00534 | CDK6 | Homo sapiens | Human | PF00069 | 8.4 | IC50 | ChEMBL |
| Q96Q40 | CDK15 | Homo sapiens | Human | PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| Q00535 | CDK5 | Homo sapiens | Human | PF00069 | 8.1 | Kd | ChEMBL;BindingDB |
| P50613 | CDK7 | Homo sapiens | Human | PF00069 | 8.0 | Kd | ChEMBL;BindingDB |
| O94921 | CDK14 | Homo sapiens | Human | PF00069 | 8.0 | Kd | ChEMBL;BindingDB |
| P20794 | MAK | Homo sapiens | Human | PF00069 | 8.0 | Kd | ChEMBL;BindingDB |
| P49761 | CLK3 | Homo sapiens | Human | PF00069 | 7.9 | Kd | ChEMBL;BindingDB |
| P50750 | CDK9 | Homo sapiens | Human | PF00069 | 7.8 | Kd | ChEMBL;BindingDB |
| Q07002 | CDK18 | Homo sapiens | Human | PF00069 | 7.7 | Kd | ChEMBL;BindingDB |
| Q13627 | DYRK1A | Homo sapiens | Human | PF00069 | 7.6 | Kd | ChEMBL;BindingDB |
| O14936 | CASK | Homo sapiens | Human | PF00625 PF02828 PF00595 PF00069 PF07653 | 7.2 | Kd | ChEMBL;BindingDB |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 7.2 | Kd | ChEMBL;BindingDB |
| Q8TD08 | MAPK15 | Homo sapiens | Human | PF00069 | 7.2 | Kd | ChEMBL;BindingDB |
| P49760 | CLK2 | Homo sapiens | Human | PF00069 | 7.1 | Kd | ChEMBL;BindingDB |
| Q9H2G2 | SLK | Homo sapiens | Human | PF00069 PF12474 | 7.0 | Kd | ChEMBL;BindingDB |
| Q13164 | MAPK7 | Homo sapiens | Human | PF00069 | 7.0 | Kd | ChEMBL;BindingDB |
| Q14004 | CDK13 | Homo sapiens | Human | PF00069 | 7.0 | Kd | ChEMBL;BindingDB |
| Q9H2K8 | TAOK3 | Homo sapiens | Human | PF00069 | 6.7 | Kd | ChEMBL;BindingDB |
| P49841 | GSK3B | Homo sapiens | Human | PF00069 | 6.6 | Kd | ChEMBL;BindingDB |
| Q9Y463 | DYRK1B | Homo sapiens | Human | PF00069 | 6.6 | Kd | ChEMBL;BindingDB |
| P49840 | GSK3A | Homo sapiens | Human | PF00069 | 6.5 | Kd | ChEMBL;BindingDB |
| Q9HAZ1 | CLK4 | Homo sapiens | Human | PF00069 | 6.5 | Kd | ChEMBL;BindingDB |
| O94804 | STK10 | Homo sapiens | Human | PF00069 PF12474 | 6.4 | Kd | ChEMBL;BindingDB |
| Q15349 | RPS6KA2 | Homo sapiens | Human | PF00069 PF00433 | 6.4 | Kd | ChEMBL;BindingDB |
| Q7L7X3 | TAOK1 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL;BindingDB |
| Q09013 | DMPK | Homo sapiens | Human | PF08826 PF00069 | 6.2 | Kd | ChEMBL;BindingDB |
| Q9C098 | DCLK3 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL;BindingDB |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.1 | Kd | ChEMBL;BindingDB |
| Q9UL54 | TAOK2 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL;BindingDB |
| Q6XUX3 | DSTYK | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL;BindingDB |
| Q13554 | CAMK2B | Homo sapiens | Human | PF08332 PF00069 | 6.0 | Kd | ChEMBL;BindingDB |
| P61075 | CRK2 | Plasmodium falciparum (isolate 3D7) | Pathogen | PF00069 | 6.2 | Kd | ChEMBL;BindingDB |