Detailed information for compound 330599
Basic information
Technical information
- Name: Unnamed compound
- MW: 494.573 | Formula: C24H29F3N4O2S
-
H donors: 0
H acceptors: 2
LogP: 3.88
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CC[C@H](C1)N(C(=O)N1CC[C@@H](C1)N(C(=O)c1ccc(s1)c1ccccc1C(F)(F)F)C)C
- InChi: 1S/C24H29F3N4O2S/c1-28-12-10-16(14-28)30(3)23(33)31-13-11-17(15-31)29(2)22(32)21-9-8-20(34-21)18-6-4-5-7-19(18)24(25,26)27/h4-9,16-17H,10-15H2,1-3H3/t16-,17+/m1/s1
- InChiKey: MFRUFOHSOXJFRJ-SJORKVTESA-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 | melanin-concentrating hormone receptor 1 | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | RNA helicase, putative | 0.0082 | 0.6869 | 0.6869 |
| Trypanosoma brucei | ingi protein (ORF1) | 0.0024 | 0.0212 | 0.0212 |
| Mycobacterium tuberculosis | Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) | 0.011 | 1 | 0.5 |
| Giardia lamblia | Cytidine deaminase | 0.011 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | ribonuclease HI | 0.0022 | 0 | 0.5 |
| Trypanosoma brucei | ingi protein (ORF1) | 0.0024 | 0.0212 | 0.0212 |
| Echinococcus multilocularis | cytidine deaminase | 0.011 | 1 | 1 |
| Onchocerca volvulus | 0.011 | 1 | 1 | |
| Trichomonas vaginalis | cytidine deaminase, putative | 0.011 | 1 | 1 |
| Entamoeba histolytica | cytidine deaminase, putative | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | cytidine deaminase | 0.011 | 1 | 1 |
| Trichomonas vaginalis | cytidine deaminase, putative | 0.011 | 1 | 1 |
| Trypanosoma cruzi | cytidine deaminase-like protein | 0.011 | 1 | 1 |
| Trypanosoma cruzi | cytidine deaminase-like protein, putative | 0.011 | 1 | 1 |
| Trypanosoma brucei | unspecified product | 0.0024 | 0.0212 | 0.0212 |
| Trypanosoma brucei | cytidine deaminase | 0.011 | 1 | 1 |
| Toxoplasma gondii | cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein | 0.011 | 1 | 1 |
| Mycobacterium leprae | PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) | 0.011 | 1 | 0.5 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0024 | 0.0212 | 0.0212 |
| Leishmania major | cytidine deaminase-like protein | 0.011 | 1 | 1 |
| Mycobacterium ulcerans | cytidine deaminase | 0.011 | 1 | 0.5 |
| Treponema pallidum | ribonuclease H (rnhA) | 0.0022 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0082 | 0.6869 | 1 |
| Trypanosoma brucei | retrotransposon hot spot protein 4 (RHS4), interrupted | 0.0024 | 0.0212 | 0.0212 |
| Onchocerca volvulus | 0.011 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 61 nM | Binding affinity towards the human MCH-R1 receptor by displacing [125I]-Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements | ChEMBL. | 15950467 |
| Ki (binding) | = 61 nM | Binding affinity towards the human MCH-R1 receptor by displacing [125I]-Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements | ChEMBL. | 15950467 |
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
No external resources registered for this compound
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.