Detailed information for compound 429197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.635 | Formula: C34H32FN3O3
  • H donors: 0 H acceptors: 2 LogP: 5.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)c1ccccc1)Cc1ccccc1F
  • InChi: 1S/C34H32FN3O3/c1-41-30-12-7-11-29(22-30)38-32(39)34(37(33(38)40)24-28-10-5-6-13-31(28)35)18-20-36(21-19-34)23-25-14-16-27(17-15-25)26-8-3-2-4-9-26/h2-17,22H,18-21,23-24H2,1H3
  • InChiKey: QJRUNBLNDIRCPC-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
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0224 0.0731 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0227 0.3112
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0044 0.0059 0.0218
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0186 0.0587 0.7902
Echinococcus multilocularis calcium transporting atpase 0.0044 0.0059 0.0218
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0044 0.0059 0.0218
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.009 0.0231 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0224 0.0731 1
Echinococcus granulosus nervana 2 0.0224 0.0731 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0044 0.0059 0.0218
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0505 0.1772 0.1633
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.009 0.0231 0.2719
Mycobacterium ulcerans isocitrate lyase Icl 0.0505 0.1772 0.1723
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0224 0.0731 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.0059 0.0801
Echinococcus granulosus Na:K ATPase alpha subunit 0.0114 0.0322 0.4056
Echinococcus granulosus nervana 2 0.0186 0.0587 0.7902
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0114 0.0322 0.4056
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0114 0.0322 0.4056
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0039 0.0044 0.19
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0039 0.0044 0.19
Brugia malayi Membrane calcium atpase protein 3 0.0044 0.0059 0.1823
Trypanosoma brucei calcium-translocating P-type ATPase 0.0044 0.0059 0.2549
Loa Loa (eye worm) hypothetical protein 0.0224 0.0731 1
Echinococcus granulosus nervana 2 0.0186 0.0587 0.7902
Loa Loa (eye worm) hypothetical protein 0.0039 0.0044 0.06
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0039 0.0044 0.19
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0505 0.1772 0.1577
Mycobacterium leprae Isocitrate lyase 0.0237 0.0776 0.0558
Leishmania major calcium-transporting ATPase, putative 0.0044 0.0059 0.0801
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0224 0.0731 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0186 0.0587 0.7902
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.0059 0.0801
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0044 0.0059 0.0801
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.263 0.9667 1
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.009 0.0231 0.7152
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.009 0.0231 1
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.009 0.0231 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0044 0.0059 0.1823
Mycobacterium ulcerans isocitrate lyase AceAb 0.0505 0.1772 0.1723
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0039 0.0044 0.19
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.272 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0044 0.0059 0.0218
Schistosoma mansoni transmemberane protein 0.0224 0.0731 1
Leishmania major calcium motive p-type ATPase, putative 0.0044 0.0059 0.0801
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0095 0.0249 0.0019
Brugia malayi Na,K-ATPase alpha subunit 0.0114 0.0322 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0044 0.0059 0.0218
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.009 0.0231 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0099 0.0264 0.8177
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0114 0.0322 1
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.009 0.0231 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0044 0.0059 0.0218
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0186 0.0587 0.7902
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0224 0.0731 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.009 0.0231 0.2719
Echinococcus multilocularis nervana 2 0.0224 0.0731 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0044 0.0059 0.0801
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0224 0.0731 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0044 0.0059 0.2549
Loa Loa (eye worm) hypothetical protein 0.0114 0.0322 0.4412
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0224 0.0731 1
Echinococcus granulosus nervana 2 0.0224 0.0731 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0044 0.0059 0.0218
Onchocerca volvulus 0.0186 0.0587 0.6596
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0044 0.0059 0.0218
Echinococcus multilocularis nervana 2 0.0186 0.0587 0.7902
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.011 0.0307 0.025
Loa Loa (eye worm) hypothetical protein 0.0224 0.0731 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0224 0.0731 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0505 0.1772 0.1633
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0044 0.0059 0.0801
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.009 0.0231 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0039 0.0044 0.19
Loa Loa (eye worm) hypothetical protein 0.0071 0.0161 0.22
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0099 0.0264 0.3608
Onchocerca volvulus 0.0224 0.0731 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0044 0.0059 0.0218
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.009 0.0231 0.0173
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0039 0.0044 0.19
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0114 0.0322 0.4056
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.009 0.0231 0.6704
Toxoplasma gondii P-type ATPase4, putative 0.0044 0.0059 0.0801
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.009 0.0231 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0182 0.2491
Echinococcus multilocularis nervana 2 0.0186 0.0587 0.7902
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0044 0.0059 0.0218
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0044 0.0059 0.0218
Echinococcus multilocularis nervana 2 0.0224 0.0731 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.009 0.0231 0.2719
Echinococcus granulosus calcium transporting atpase 0.0044 0.0059 0.0218
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0044 0.0059 0.2549
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0186 0.0587 0.7902
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.009 0.0231 0.3155
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0044 0.0059 0.0218
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0044 0.0059 0.0218
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0114 0.0322 0.4412
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.009 0.0231 1
Leishmania major P-type ATPase, putative 0.0044 0.0059 0.0801
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0044 0.0059 0.2549
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.009 0.0231 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0505 0.1772 0.1633
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.009 0.0231 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9300 nM Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells ChEMBL. 17350839
Ki (binding) = 9300 nM Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells ChEMBL. 17350839

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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