Detailed information for compound 2103102
Basic information
Technical information
- Name: Unnamed compound
- MW: 397.453 | Formula: C15H23N7O4S
-
H donors: 5
H acceptors: 6
LogP: -1.61
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCNC(=O)NCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
- InChi: 1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10-,11-,14-/m1/s1
- InChiKey: CACMCLIHCDTJHL-IDTAVKCVSA-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 | protein arginine methyltransferase 5 | References | |
| Homo sapiens | WD repeat domain 77 | References | |
| Homo sapiens | protein arginine methyltransferase 7 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | pre-mrna-processing factor 17 | WD repeat domain 77 | 342 aa | 298 aa | 23.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | protein arginine N methyltransferase 7 | 0.0153 | 1 | 1 |
| Echinococcus multilocularis | protein arginine N methyltransferase 7 | 0.0153 | 1 | 1 |
| Plasmodium vivax | protein arginine N-methyltransferase 5, putative | 0.0076 | 0 | 0.5 |
| Toxoplasma gondii | histone arginine methyltransferase PRMT5 | 0.0076 | 0 | 0.5 |
| Entamoeba histolytica | Skb1 methyltransferase, putative | 0.0076 | 0 | 0.5 |
| Leishmania major | arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 | 0.0153 | 1 | 0.5 |
| Trypanosoma brucei | protein arginine n-methyltransferase 7 | 0.0153 | 1 | 0.5 |
| Trypanosoma cruzi | protein arginine n-methyltransferase 7 | 0.0153 | 1 | 0.5 |
| Trypanosoma cruzi | arginine N-methyltransferase, type III | 0.0153 | 1 | 0.5 |
| Schistosoma mansoni | protein arginine n-methyltransferase | 0.0153 | 1 | 1 |
| Plasmodium falciparum | protein arginine N-methyltransferase 5, putative | 0.0076 | 0 | 0.5 |
| Loa Loa (eye worm) | protein arginine N-methyltransferase | 0.0153 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5.9 uM | Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells | ChEMBL. | 25893041 |
| IC50 (binding) | = 6 uM | Inhibition of human full length PRMT7 expressed in Sf9 cells assessed as inhibition of H2B[23-37] methylation | ChEMBL. | 25893041 |
| IC50 (binding) | > 50 uM | Inhibition of human full length PRMT5 expressed in Sf9 cells | ChEMBL. | 25893041 |
| IC50 (binding) | > 50 uM | Inhibition of human full length PRMT7 expressed in Sf9 cells | ChEMBL. | 25893041 |
| IC50 (binding) | > 50 uM | Inhibition of human full length DNMT3A expressed in Sf9 cells | ChEMBL. | 25893041 |
| IC50 (binding) | > 50 uM | Inhibition of human full length DNMT3B expressed in Sf9 cells | ChEMBL. | 25893041 |
| Inhibition (binding) | Inhibition of PRMT6 (unknown origin) | ChEMBL. | 25893041 | |
| Inhibition (binding) | Inhibition of PRMT1 (unknown origin) | ChEMBL. | 25893041 | |
| Inhibition (binding) | Inhibition of PRMT8 (unknown origin) | ChEMBL. | 25893041 | |
| Inhibition (binding) | Inhibition of PRMT3 (unknown origin) | ChEMBL. | 25893041 | |
| Kd (binding) | = 25 uM | Binding affinity to human full length PRMT5-MEP50 complex by Surface plasmon resonance method | ChEMBL. | 25893041 |
| Kd (binding) | = 37 uM | Binding affinity to human full length PRMT7 by Surface plasmon resonance method | ChEMBL. | 25893041 |
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: CHEMBL3577854
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.