Detailed information for compound 942728
Basic information
Technical information
- Name: Unnamed compound
- MW: 652.809 | Formula: C28H48N10O6S
-
H donors: 8
H acceptors: 7
LogP: -0.94
Rotable bonds: 27
Rule of 5 violations (Lipinski): 3 - SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=N)N)CC(C)C)CCC(=O)N)NC(=O)C
- InChi: 1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19-,20-,21-/m0/s1
- InChiKey: PFSNIQDNVQKULM-TUFLPTIASA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | hepsin | Starlite/ChEMBL | References |
| Mus musculus | suppression of tumorigenicity 14 (colon carcinoma) | Starlite/ChEMBL | References |
| Homo sapiens | HGF activator | Starlite/ChEMBL | References |
| Homo sapiens | suppression of tumorigenicity 14 (colon carcinoma) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | Mastin | hepsin | 417 aa | 337 aa | 23.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0056 | 1 | 1 | |
| Loa Loa (eye worm) | DOMON domain-containing protein | 0.0051 | 0.8617 | 0.8617 |
| Brugia malayi | SEA domain containing protein | 0.0051 | 0.8617 | 0.8617 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.8617 | 0.8617 |
| Schistosoma mansoni | hypothetical protein | 0.0051 | 0.8617 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0032 | 0.36 | 0.3312 |
| Schistosoma mansoni | matrix metallopeptidase-9 (M10 family) | 0.0042 | 0.6207 | 0.6787 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (binding) | Inhibition of recombinant HGFA (unknown origin)-mediated proteolytic activation of pro-MSP after 1 hr by immunoblotting | ChEMBL. | 25408834 | |
| Inhibition (binding) | Inhibition of recombinant HGFA (unknown origin)-mediated proteolytic activation of pro-HGF after 1 hr by immunoblotting | ChEMBL. | 25408834 | |
| Ki (binding) | = 0.22 nM | Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay | ChEMBL. | 25408834 |
| Ki (binding) | = 0.92 nM | Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay | ChEMBL. | 25408834 |
| Ki (binding) | = 1.45 nM | Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis | ChEMBL. | 26711145 |
| Ki (binding) | = 10.4 nM | Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis | ChEMBL. | 26711145 |
| Ki (binding) | = 53 nM | Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay | ChEMBL. | 25408834 |
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: CHEMBL3356589
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.