Molecule Details
| InChIKey | VFCRKLWBYMDAED-REWPJTCUSA-N |
|---|---|
| Compound Name | Nirogacestat |
| Canonical SMILES | CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.21 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12005 |
|---|---|
| Drug Name | Nirogacestat |
| CAS Number | 1290543-63-3 |
| Groups | approved investigational |
| ATC Codes | L01XX81 |
| Description | Nirogacestat is a small-molecule gamma-secretase inhibitor that was investigated as a potential treatment for desmoid tumors. Desmoid tumors are typically characterized by aberrant activation in Notch signaling.[A262556] Interaction between the notch receptors and their ligands activates proteolytic... |
Categories: Amino Acids Amino Acids, Branched-Chain Amino Acids, Peptides, and Proteins Amyloid Precursor Protein Secretases, antagonists & inhibitors Antineoplastic Agents Antineoplastic and Immunomodulating Agents Cytochrome P-450 CYP2B6 Inducers Cytochrome P-450 CYP2B6 Inducers (strength unknown) Cytochrome P-450 CYP2C19 Inducers Cytochrome P-450 CYP2C19 Inducers (strength unknown) Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Inducers Cytochrome P-450 CYP2C8 Inducers (strength unknown) Cytochrome P-450 CYP2C9 Inducers Cytochrome P-450 CYP2C9 Inducers (strength unknown) Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Substrates Enzyme Inhibitors Gamma Secretase Inhibitor Gamma Secretase Inhibitors and Modulators P-glycoprotein inhibitors P-glycoprotein substrates
Cross-references: BindingDB: 50458159 CHEMBL1770916 ChemSpider: 26232306 PDB: O6U PubChem:46224413 PubChem:347828323 RxCUI: 2670631 Wikipedia: Nirogacestat ZINC: ZINC000038217837
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| A4D1B5 | GSAP | Homo sapiens | Human | PF14959 | 8.2 | IC50 | ChEMBL;BindingDB |
| P49768 | PSEN1 | Homo sapiens | Human | PF01080 | 8.2 | IC50 | ChEMBL;BindingDB |
| P49810 | PSEN2 | Homo sapiens | Human | PF01080 | 8.2 | IC50 | ChEMBL |
| Q8WW43 | APH1B | Homo sapiens | Human | PF06105 | 8.2 | IC50 | ChEMBL |
| Q92542 | NCSTN | Homo sapiens | Human | PF18266 PF05450 | 8.2 | IC50 | ChEMBL |
| Q96BI3 | APH1A | Homo sapiens | Human | PF06105 | 8.2 | IC50 | ChEMBL |
| Q9NZ42 | PSENEN | Homo sapiens | Human | PF10251 | 8.2 | IC50 | ChEMBL |
DrugBank Target Actions (18)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | alpha1-acid glycoprotein | binder | carriers |
| P02768 | ALB | Albumin | binder | carriers |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inducer | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inducer | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inducer | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inducer | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P49768 | PSEN1 | Presenilin-1 | inhibitor | targets |
| P49810 | PSEN2 | Presenilin-2 | inhibitor | targets |
| Q8WW43 | APH1B | Gamma-secretase subunit APH-1B | modulator | targets |
| Q92542 | NCSTN | Nicastrin | modulator | targets |
| Q96BI3 | APH1A | Gamma-secretase subunit APH-1A | modulator | targets |
| Q9NZ42 | PSENEN | Gamma-secretase subunit PEN-2 | modulator | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |