Detailed information for compound 1052198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.523 | Formula: C24H30F3N5O2
  • H donors: 2 H acceptors: 2 LogP: 2.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC1CCN(C1)C(=O)NC1CCN(CC1)Cc1ccn(c1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C24H30F3N5O2/c1-17(33)28-21-9-13-32(16-21)23(34)29-20-7-10-30(11-8-20)14-18-6-12-31(15-18)22-4-2-19(3-5-22)24(25,26)27/h2-6,12,15,20-21H,7-11,13-14,16H2,1H3,(H,28,33)(H,29,34)
  • InChiKey: IWQLUWIJBUWZLC-UHFFFAOYSA-N  


Substructure search Similarity search

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
Schistosoma mansoni jumonji domain containing protein 0.0078 0.0683 0.6072
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0169 0.0319
Echinococcus granulosus peregrin 0.003 0.0091 0.0172
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0091 0.0091
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0154 0.1365
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0113 0.1125 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0113 0.1125 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0091 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.0932 0.0932
Trypanosoma brucei polo-like protein kinase 0.0097 0.0919 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0113 0.1125 0.1125
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Brugia malayi Bromodomain containing protein 0.003 0.0091 0.081
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0919 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.0919 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.0932 0.1759
Loa Loa (eye worm) hypothetical protein 0.0113 0.1125 1
Plasmodium falciparum phd finger protein, putative 0.003 0.0091 0.5
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0091 0.081
Loa Loa (eye worm) hypothetical protein 0.0051 0.0353 0.3142
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0236 0.0445
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0919 0.8168
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0169 0.1501
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.0919 0.0919
Schistosoma mansoni hypothetical protein 0.003 0.0091 0.081
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0091 0.5
Plasmodium vivax hypothetical protein, conserved 0.003 0.0091 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0919 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.0919 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0169 0.0169
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0485 0.4307
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.0919 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0113 0.1125 0.1125
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.0919 0.1735
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0353 0.3142
Loa Loa (eye worm) hypothetical protein 0.003 0.0091 0.081
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0091 0.0172
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.1365
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.0919 0.8168
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0113 0.1125 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0353 0.3142
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0169 0.1501
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0113 0.1125 0.2124
Brugia malayi jmjC domain containing protein 0.0098 0.0932 0.8283
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.0919 0.8168
Onchocerca volvulus Alhambra homolog 0.003 0.0091 0.0992
Brugia malayi jmjC domain containing protein 0.0036 0.0169 0.1501
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0169 0.1501
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0353 0.3142
Echinococcus multilocularis peregrin 0.003 0.0091 0.0091
Brugia malayi PHD-finger family protein 0.003 0.0091 0.081
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0919 1
Echinococcus granulosus FTZ F1 alpha 0.0449 0.5298 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0355 0.3156
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.0035 0.0154 0.1365
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0091 0.081
Giardia lamblia Kinase, PLK 0.0097 0.0919 1
Schistosoma mansoni kinase 0.0049 0.033 0.2934
Schistosoma mansoni hypothetical protein 0.0091 0.0847 0.7525

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells ChEMBL. 19500982
IC50 (binding) > 31.6 uM Inhibition of human ERG expressed in CHO cells by patch-clamp assay ChEMBL. 19500982

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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