Detailed information for compound 1830042
Basic information
Technical information
- Name: Unnamed compound
- MW: 467.576 | Formula: C23H33NO7S
-
H donors: 1
H acceptors: 2
LogP: 2.76
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: CSCC[C@@H](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)NC(=O)OC(C)(C)C
- InChi: 1S/C23H33NO7S/c1-23(2,3)31-22(26)24-16(10-11-32-4)21(25)30-18-14-29-19-17(13-28-20(18)19)27-12-15-8-6-5-7-9-15/h5-9,16-20H,10-14H2,1-4H3,(H,24,26)/t16-,17+,18+,19+,20+/m0/s1
- InChiKey: UJGFISCPBAEGSZ-OMQSBVIBSA-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 | kallikrein-related peptidase 7 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Trypsin family protein | kallikrein-related peptidase 7 | 181 aa | 186 aa | 32.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0104 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0098 | 0 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 0.5 | |
| Onchocerca volvulus | Peroxidase homolog | 0.0104 | 1 | 0.5 |
| Echinococcus granulosus | peroxidasin | 0.0104 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0098 | 0 | 0.5 |
| Echinococcus multilocularis | peroxidasin | 0.0104 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0104 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0104 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0104 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0104 | 1 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.0104 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0098 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0098 | 0 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0104 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0104 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0104 | 1 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 28.7 uM | Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay | ChEMBL. | 24900785 |
| IC50 (binding) | = 356.6 uM | Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay | ChEMBL. | 24900785 |
| Inhibition (binding) | Inhibition of human KLK6 at 1 to 500 uM after 5 mins by spectrophotometry | ChEMBL. | 24900785 | |
| Inhibition (binding) | Inhibition of human KLK1 at 1 to 500 uM after 5 mins by spectrophotometry | ChEMBL. | 24900785 | |
| Ki (binding) | = 18.4 uM | Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis | ChEMBL. | 24900785 |
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: CHEMBL3109161
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.