Molecule Details
| InChIKey | HRTHPANNFOMYJE-LPRGXNBOSA-N |
|---|---|
| Compound Name | 2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-50-hex-5-ynyl-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49,51-heptadecaoxo-47,53-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,50-hexadecazatricyclo[26.17.9.048,52]tetrapentacont-48(52)-en-7-yl]acetic acid |
| Canonical SMILES | C#CCCCCN1C(=O)C2=C(SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC3=O)C1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.85 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q01726 | MC1R | Homo sapiens | Human | PF00001 | 8.8 | Ki | ChEMBL;BindingDB |
| P41968 | MC3R | Homo sapiens | Human | PF00001 | 7.8 | Ki | ChEMBL;BindingDB |
| P33032 | MC5R | Homo sapiens | Human | PF00001 | 7.6 | IC50 | ChEMBL;BindingDB |
| P32245 | MC4R | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL;BindingDB |