Molecule Details
| InChIKey | NITYDPDXAAFEIT-DYVFJYSZSA-N |
|---|---|
| Compound Name | Ilomastat |
| Canonical SMILES | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 20 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.19 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB02255 |
|---|---|
| Drug Name | Ilomastat |
| CAS Number | 142880-36-2 |
| Groups | experimental |
| ATC Codes | nan |
| Description | Ilomastat is a broad-spectrum matrix metalloproteinase inhibitor. |
Categories: Amines Amino Acids, Peptides, and Proteins Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Hydroxy Acids Hydroxylamines Matrix Metalloproteinase Inhibitors Oligopeptides Peptides Protease Inhibitors
Cross-references: BindingDB: 50062351 ChEBI: 137236 CHEMBL19611 ChemSpider: 117009 D03793 PDB: GM6 PubChem:132519 PubChem:46506673 RxCUI: 1368877 Wikipedia: Ilomastat ZINC: ZINC000003780014
Target Activities (20)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 10.0 | pIC50 | TTD_MultiTarget |
| P22894 | MMP8 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 9.7 | Ki | ChEMBL;BindingDB |
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 9.7 | pIC50 | TTD_MultiTarget |
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 9.3 | IC50 | ChEMBL;BindingDB |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.7 | IC50 | ChEMBL;BindingDB |
| P39900 | MMP12 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.3 | IC50 | ChEMBL;BindingDB |
| P45452 | MMP13 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.3 | IC50 | ChEMBL;BindingDB |
| O43184 | ADAM12 | Homo sapiens | Human | PF08516 PF00200 PF01562 PF01421 | 8.2 | IC50 | ChEMBL;BindingDB |
| P51511 | MMP15 | Homo sapiens | Human | PF11857 PF00045 PF00413 PF01471 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q13443 | ADAM9 | Homo sapiens | Human | PF08516 PF00200 PF01562 PF01421 | 8.1 | IC50 | ChEMBL;BindingDB |
| P51512 | MMP16 | Homo sapiens | Human | PF11857 PF00045 PF00413 PF01471 | 8.1 | IC50 | ChEMBL;BindingDB |
| P50281 | MMP14 | Homo sapiens | Human | PF11857 PF00045 PF00413 PF01471 | 7.9 | IC50 | ChEMBL;BindingDB |
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 7.9 | IC50 | ChEMBL;BindingDB |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q9NRE1 | MMP26 | Homo sapiens | Human | PF00413 | 7.8 | IC50 | ChEMBL;BindingDB |
| P09237 | MMP7 | Homo sapiens | Human | PF00413 PF01471 | 7.5 | IC50 | ChEMBL;BindingDB |
| O14672 | ADAM10 | Homo sapiens | Human | PF21299 PF00200 PF13574 | 7.3 | IC50 | ChEMBL;BindingDB |
| O75173 | ADAMTS4 | Homo sapiens | Human | PF17771 PF19236 PF05986 PF01421 PF00090 | 6.3 | IC50 | ChEMBL;BindingDB |
| Q9UNA0 | ADAMTS5 | Homo sapiens | Human | PF17771 PF19236 PF05986 PF01421 PF19030 PF00090 | 6.3 | IC50 | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.3 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (11)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P16112 | P16112 | Aggrecan core protein | binder | targets |
| Q9UKQ2 | Q9UKQ2 | Disintegrin and metalloproteinase domain-containing protein 28 | binder | targets |
| P03956 | MMP1 | Interstitial collagenase | inhibitor | targets |
| P08253 | MMP2 | 72 kDa type IV collagenase | inhibitor | targets |
| P08254 | MMP3 | Stromelysin-1 | inhibitor | targets |
| P14780 | MMP9 | Matrix metalloproteinase-9 | inhibitor | targets |
| P15917 | lef | Lethal factor | inhibitor | targets |
| P22894 | MMP8 | Neutrophil collagenase | inhibitor | targets |
| P39900 | MMP12 | Macrophage metalloelastase | inhibitor | targets |
| P45452 | MMP13 | Collagenase 3 | inhibitor | targets |
| P50281 | MMP14 | Matrix metalloproteinase-14 | inhibitor | targets |