Detailed information for compound 25339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.02 | Formula: C29H30ClN3O2
  • H donors: 1 H acceptors: 3 LogP: 4.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)(O)Cc1ccccc1)c(n2C)c1ccccn1
  • InChi: 1S/C29H30ClN3O2/c1-32-26-12-10-22(30)19-24(26)23(28(32)25-9-5-6-16-31-25)11-13-27(34)33-17-14-29(35,15-18-33)20-21-7-3-2-4-8-21/h2-10,12,16,19,35H,11,13-15,17-18,20H2,1H3
  • InChiKey: RSCUIJPMECVKOO-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 tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

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
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0459 0.3799
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.362
Echinococcus granulosus geminin 0.0165 0.181 0.3976
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0215 1
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0066 0.0594 0.0594
Loa Loa (eye worm) zinc carboxypeptidase 0.0066 0.0594 0.1592
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Schistosoma mansoni peptidase 0.0066 0.0594 0.1305
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0066 0.0594 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.0181 0.0486
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0215 1
Brugia malayi MH2 domain containing protein 0.0116 0.1209 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0215 0.0473
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0066 0.0594 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Schistosoma mansoni hypothetical protein 0.0066 0.0594 0.1305
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Schistosoma mansoni peptidase 0.0066 0.0594 0.1305
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0215 0.0473
Brugia malayi Cytochrome P450 family protein 0.0033 0.0181 0.1501
Plasmodium vivax hypothetical protein, conserved 0.0066 0.0594 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus granulosus cytosolic carboxypeptidase protein 5 0.0066 0.0594 0.1305
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0215 0.4686
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Onchocerca volvulus 0.0386 0.4553 1
Brugia malayi Carboxypeptidase A2 precursor 0.0066 0.0594 0.4917
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Echinococcus granulosus cytosolic carboxypeptidase 1 0.0066 0.0594 0.1305
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Schistosoma mansoni peptidase 0.0066 0.0594 0.1305
Echinococcus multilocularis 0.0066 0.0594 0.1305
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0066 0.0594 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.0459 1
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Trypanosoma brucei Carboxypeptidase-like protein 0.0066 0.0594 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Schistosoma mansoni hypothetical protein 0.0165 0.181 0.3976
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0066 0.0594 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.362
Echinococcus multilocularis geminin 0.0165 0.181 0.3976
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0066 0.0594 1
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0215 0.0473
Loa Loa (eye worm) zinc carboxypeptidase 0.0066 0.0594 0.1592
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0066 0.0594 1
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0386 0.4553 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0055 0.0459 0.7727
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0169 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.362
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0066 0.0594 0.0594
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0066 0.0594 1
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0066 0.0594 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0066 0.0594 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0215 0.0215
Onchocerca volvulus 0.0386 0.4553 1
Echinococcus multilocularis Zinc carboxypeptidase family protein 0.0066 0.0594 0.1305
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0215 0.362
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Schistosoma mansoni inositol monophosphatase 0.0036 0.0215 0.0473
Schistosoma mansoni hypothetical protein 0.0165 0.181 0.3976
Echinococcus granulosus Zinc carboxypeptidase family protein 0.0066 0.0594 0.1305
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0413 0.1107
Schistosoma mansoni carboxypeptidase N (M14 family) 0.0066 0.0594 0.1305
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Loa Loa (eye worm) inositol-1 0.0036 0.0215 0.0576
Echinococcus multilocularis cytosolic carboxypeptidase protein 5 0.0066 0.0594 0.1305
Schistosoma mansoni family M14 non-peptidase homologue (M14 family) 0.0066 0.0594 0.1305
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.0459 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Schistosoma mansoni metallocarboxypeptidase D peptidase unit 2 (M14 family) 0.0066 0.0594 0.1305
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.0459 0.1009
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Trypanosoma cruzi Carboxypeptidase-like protein 0.0066 0.0594 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0066 0.0594 1
Toxoplasma gondii zinc carboxypeptidase, putative 0.0066 0.0594 0.0594
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0215 0.362
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0386 0.4553 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0055 0.0459 0.1009
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0066 0.0594 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.0459 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.0459 0.1009
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0386 0.4553 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0594 0.1592
Brugia malayi Inositol-1 0.0036 0.0215 0.178
Loa Loa (eye worm) zinc carboxypeptidase 0.0066 0.0594 0.1592
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0066 0.0594 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0066 0.0594 0.1592
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0169 0.3679
Loa Loa (eye worm) hypothetical protein 0.032 0.3732 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0215 0.362
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1209 0.3238
Schistosoma mansoni protease m14 carboxypeptidase 0.0066 0.0594 0.1305
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1209 0.3238
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0215 0.362
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0386 0.4553 1
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0066 0.0594 1
Brugia malayi Zinc carboxypeptidase family protein 0.0066 0.0594 0.4917
Onchocerca volvulus 0.0386 0.4553 1
Onchocerca volvulus 0.0386 0.4553 1
Toxoplasma gondii flagellar/basal body protein 0.0066 0.0594 0.0594

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 nM Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*). ChEMBL. 11354385
IC50 (binding) = 2.9 nM Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*). ChEMBL. 11354385

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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