Detailed information for compound 171173
Basic information
Technical information
- Name: Unnamed compound
- MW: 641.793 | Formula: C38H45F2N5O2
-
H donors: 4
H acceptors: 3
LogP: 7.75
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(NC1(CCc2c(C1F)c1ccc(cc1[nH]2)F)C(=O)NCC1(CCCCC1)c1ccccn1)Nc1c(cccc1C(C)C)C(C)C
- InChi: 1S/C38H45F2N5O2/c1-23(2)26-11-10-12-27(24(3)4)33(26)44-36(47)45-38(19-16-29-32(34(38)40)28-15-14-25(39)21-30(28)43-29)35(46)42-22-37(17-7-5-8-18-37)31-13-6-9-20-41-31/h6,9-15,20-21,23-24,34,43H,5,7-8,16-19,22H2,1-4H3,(H,42,46)(H2,44,45,47)
- InChiKey: WQEIMXLYYCJJQH-UHFFFAOYSA-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 | neuromedin B receptor | 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 | pyroglutamylated rfamide peptide receptor | neuromedin B receptor | 390 aa | 386 aa | 21.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Onchocerca volvulus | Heat shock protein 75 kDa, mitochondrial homolog | 0.0415 | 0 | 0.5 |
| Echinococcus multilocularis | endoplasmin | 0.0807 | 0.655 | 0.655 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.1013 | 1 | 1 |
| Toxoplasma gondii | heat shock protein HSP90 | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0807 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Echinococcus granulosus | endoplasmin | 0.0807 | 0.655 | 0.655 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Brugia malayi | heat shock protein 90 | 0.1013 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.0807 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Mycobacterium ulcerans | heat shock protein 90 | 0.0807 | 0.655 | 0.5 |
| Mycobacterium leprae | PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) | 0.0807 | 0.655 | 0.5 |
| Treponema pallidum | heat shock protein 90 | 0.0807 | 0.655 | 0.5 |
| Schistosoma mansoni | endoplasmin | 0.1013 | 1 | 1 |
| Echinococcus multilocularis | heat shock protein | 0.1013 | 1 | 1 |
| Trypanosoma brucei | Heat shock protein 83, putative | 0.1013 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0807 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Echinococcus granulosus | heat shock protein 90 | 0.0807 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Leishmania major | lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative | 0.0807 | 0.655 | 0.655 |
| Trichomonas vaginalis | heat shock protein, putative | 0.1013 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.1013 | 1 | 1 |
| Toxoplasma gondii | heat shock protein 90, putative | 0.1013 | 1 | 1 |
| Echinococcus granulosus | heat shock protein | 0.1013 | 1 | 1 |
| Echinococcus granulosus | heat shock protein heat shock protein 90 alpha | 0.0807 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Plasmodium vivax | endoplasmin, putative | 0.1013 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.1013 | 1 | 1 |
| Loa Loa (eye worm) | heat shock protein 90 | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Giardia lamblia | Heat shock protein HSP 90-alpha | 0.1013 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.0598 | 0.3058 | 0.3058 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein 90, putative | 0.1013 | 1 | 1 |
| Trypanosoma cruzi | Heat shock protein 83, putative | 0.1013 | 1 | 1 |
| Plasmodium falciparum | endoplasmin, putative | 0.0622 | 0.345 | 0.345 |
| Echinococcus multilocularis | heat shock protein 90 | 0.0807 | 0.655 | 0.655 |
| Schistosoma mansoni | heat shock protein | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Loa Loa (eye worm) | endoplasmin | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Plasmodium vivax | heat shock protein 86, putative | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Echinococcus multilocularis | heat shock protein 90 | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.0807 | 0.655 | 0.655 |
| Trypanosoma brucei | heat shock protein, putative | 0.1013 | 1 | 1 |
| Schistosoma mansoni | heat shock protein | 0.1013 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0807 | 0.655 | 0.655 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0622 | 0.345 | 0.345 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Mycobacterium tuberculosis | Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) | 0.0807 | 0.655 | 0.5 |
| Trichomonas vaginalis | endoplasmin, putative | 0.0622 | 0.345 | 0.345 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Echinococcus granulosus | heat shock protein 90 | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Trypanosoma brucei | heat shock protein 90, putative | 0.1013 | 1 | 1 |
| Schistosoma mansoni | endoplasmin | 0.1013 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
| Plasmodium falciparum | heat shock protein 90 | 0.1013 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | heat shock protein 90 | 0.0807 | 0.655 | 0.5 |
| Leishmania major | heat shock protein 83-1 | 0.1013 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.01 uM | Affinity of [125I]-[D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells | ChEMBL. | 15149640 |
| IC50 (binding) | = 1.01 uM | Affinity of [125I]-[D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells | ChEMBL. | 15149640 |
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.