Detailed information for compound 913569
Basic information
Technical information
- Name: Unnamed compound
- MW: 1599.89 | Formula: C68H122N30O15
-
H donors: 26
H acceptors: 15
LogP: -10.25
Rotable bonds: 72
Rule of 5 violations (Lipinski): 4 - SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=N)N)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)CCC(=O)N)CCCNC(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
- InChi: 1S/C68H122N30O15/c1-37(88-53(102)42(20-10-30-83-64(73)74)92-60(109)47(26-27-50(71)100)96-61(110)49-25-15-35-98(49)62(111)51(72)38(2)99)52(101)89-43(21-11-31-84-65(75)76)56(105)93-45(23-13-33-86-67(79)80)58(107)94-44(22-12-32-85-66(77)78)57(106)91-40(18-6-8-28-69)54(103)90-41(19-7-9-29-70)55(104)95-46(24-14-34-87-68(81)82)59(108)97-48(63(112)113)36-39-16-4-3-5-17-39/h3-5,16-17,37-38,40-49,51,99H,6-15,18-36,69-70,72H2,1-2H3,(H2,71,100)(H,88,102)(H,89,101)(H,90,103)(H,91,106)(H,92,109)(H,93,105)(H,94,107)(H,95,104)(H,96,110)(H,97,108)(H,112,113)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)/t37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,51-/m0/s1
- InChiKey: SPILXWOFMWMUJL-PDUKLPMLSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | proprotein convertase subtilisin/kexin type 5 | Starlite/ChEMBL | References |
| Rattus norvegicus | Proprotein convertase subtilisin/kexin type 6 | Starlite/ChEMBL | References |
| Homo sapiens | proprotein convertase subtilisin/kexin type 4 | Starlite/ChEMBL | References |
| Homo sapiens | furin (paired basic amino acid cleaving enzyme) | Starlite/ChEMBL | References |
| Homo sapiens | proprotein convertase subtilisin/kexin type 7 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | furin-1 (S08 family) | 0.0299 | 0.207 | 0.207 |
| Echinococcus multilocularis | 0.0549 | 0.6934 | 1 | |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0442 | 0.4865 | 1 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0442 | 0.4865 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0264 | 0.1392 | 0.1392 |
| Loa Loa (eye worm) | endoprotease bli-4 | 0.0706 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0706 | 1 | 1 |
| Giardia lamblia | High cysteine membrane protein Group 2 | 0.025 | 0.1122 | 0.5 |
| Echinococcus multilocularis | proprotein convertase subtilisin:kexin type 5 | 0.0442 | 0.4865 | 0.7015 |
| Echinococcus granulosus | proprotein convertase subtilisin:kexin type 5 | 0.0442 | 0.4865 | 0.4865 |
| Echinococcus granulosus | furin | 0.0706 | 1 | 1 |
| Echinococcus granulosus | neuroendocrine convertase 2 | 0.0456 | 0.5135 | 0.5135 |
| Schistosoma mansoni | subfamily S8B unassigned peptidase (S08 family) | 0.0706 | 1 | 1 |
| Echinococcus multilocularis | neuroendocrine convertase 2 | 0.0456 | 0.5135 | 0.7405 |
| Brugia malayi | celfurPC protein | 0.0549 | 0.6934 | 0.3699 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.038 uM | Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage | ChEMBL. | 17537721 |
| Ki (binding) | = 0.602 uM | Inhibition of rat PACE4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage | ChEMBL. | 17537721 |
| Ki (binding) | = 0.772 uM | Inhibition of human recombinant PC4 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage | ChEMBL. | 17537721 |
| Ki (binding) | = 0.806 uM | Inhibition of human recombinant PC5/6 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage | ChEMBL. | 17537721 |
| Ki (binding) | = 1.133 uM | Inhibition of human recombinant PC7 assessed as fluorescent Pyr-RTKR-AMC substrate cleavage | ChEMBL. | 17537721 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL500184
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.