Molecule Details
| InChIKey | DKNUPRMJNUQNHR-UHFFFAOYSA-N |
|---|---|
| Compound Name | Agerafenib |
| Canonical SMILES | COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 33 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.23 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB15068 |
|---|---|
| Drug Name | Agerafenib |
| CAS Number | 1188910-76-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Agerafenib is under investigation in clinical trial NCT03052569 (Expanded Access to RXDX-105 for Cancers With RET Alterations). |
Categories: Amides Benzene Derivatives Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors Proto-Oncogene Proteins B-raf, antagonists & inhibitors
Cross-references: BindingDB: 50382959 CHEMBL2029988 ChemSpider: 28506650 ZINC: ZINC000043207440
Target Activities (33)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13772 | NCOA4 | Homo sapiens | Human | PF12489 | 9.4 | IC50 | ChEMBL |
| Q16204 | CCDC6 | Homo sapiens | Human | PF09755 | 8.8 | IC50 | ChEMBL |
| P06239 | LCK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 8.7 | Kd | ChEMBL;BindingDB |
| P09619 | PDGFRB | Homo sapiens | Human | PF00047 PF13927 PF25305 PF07714 | 8.7 | Kd | ChEMBL;BindingDB |
| P10721 | KIT | Homo sapiens | Human | PF00047 PF07714 | 8.7 | Kd | ChEMBL;BindingDB |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 8.5 | Kd | ChEMBL;BindingDB |
| P07949 | RET | Homo sapiens | Human | PF00028 PF07714 PF17756 PF17812 PF17813 PF22540 | 8.4 | IC50 | ChEMBL;BindingDB |
| P35968 | KDR | Homo sapiens | Human | PF07679 PF00047 PF13895 PF22971 PF07714 PF21339 PF17988 PF22854 | 8.1 | Kd | ChEMBL;BindingDB |
| P07333 | CSF1R | Homo sapiens | Human | PF00047 PF25305 PF07714 | 8.1 | Kd | ChEMBL;BindingDB |
| P17948 | FLT1 | Homo sapiens | Human | PF07679 PF00047 PF13927 PF22971 PF07714 PF21339 PF17988 PF22854 | 7.8 | Kd | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 7.7 | Kd | ChEMBL;BindingDB |
| P29317 | EPHA2 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 7.5 | Kd | ChEMBL;BindingDB |
| P42684 | ABL2 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 7.5 | Kd | ChEMBL |
| P15056 | BRAF | Homo sapiens | Human | PF00130 PF07714 PF02196 | 7.4 | Kd | ChEMBL;BindingDB |
| P04049 | RAF1 | Homo sapiens | Human | PF00130 PF07714 PF02196 | 7.4 | Kd | ChEMBL;BindingDB |
| P11274 | BCR | Homo sapiens | Human | PF09036 PF00168 PF19057 PF00620 PF00621 | 7.4 | Kd | ChEMBL |
| Q08345 | DDR1 | Homo sapiens | Human | PF21114 PF00754 PF07714 | 6.9 | Kd | ChEMBL |
| P45984 | MAPK9 | Homo sapiens | Human | PF00069 | 6.8 | Kd | ChEMBL |
| Q16832 | DDR2 | Homo sapiens | Human | PF21114 PF00754 PF07714 | 6.7 | Kd | ChEMBL |
| Q99835 | SMO | Homo sapiens | Human | PF01534 PF01392 | 6.7 | Ki | ChEMBL |
| Q9Y572 | RIPK3 | Homo sapiens | Human | PF00069 PF12721 | 6.6 | Kd | ChEMBL |
| P53779 | MAPK10 | Homo sapiens | Human | PF00069 | 6.4 | Kd | ChEMBL |
| P54756 | EPHA5 | Homo sapiens | Human | PF14575 PF25599 PF01404 PF00041 PF07714 PF00536 | 6.4 | Kd | ChEMBL |
| O43353 | RIPK2 | Homo sapiens | Human | PF00619 PF07714 | 6.4 | Kd | ChEMBL |
| P49137 | MAPKAPK2 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL |
| P08581 | MET | Homo sapiens | Human | PF07714 PF01437 PF01403 PF01833 | 6.3 | Kd | ChEMBL;BindingDB |
| P36888 | FLT3 | Homo sapiens | Human | PF00047 PF07714 | 6.3 | Kd | ChEMBL |
| Q16539 | MAPK14 | Homo sapiens | Human | PF00069 | 6.2 | Kd | ChEMBL |
| P07948 | LYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL |
| P42685 | FRK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL |
| Q15759 | MAPK11 | Homo sapiens | Human | PF00069 | 6.1 | Kd | ChEMBL |
| P16591 | FER | Homo sapiens | Human | PF00611 PF07714 PF00017 | 6.0 | Kd | ChEMBL |
| Q9NYL2 | MAP3K20 | Homo sapiens | Human | PF07714 PF07647 | 6.0 | Kd | ChEMBL |