Detailed information for compound 1509333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.897 | Formula: C22H23ClN4O
  • H donors: 1 H acceptors: 2 LogP: 4.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)Cl
  • InChi: 1S/C22H23ClN4O/c1-2-16-5-3-4-6-21(16)26-11-13-27(14-12-26)22(28)20-15-19(24-25-20)17-7-9-18(23)10-8-17/h3-10,15H,2,11-14H2,1H3,(H,24,25)
  • InChiKey: PQILOOSGRZHNBG-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 tachykinin receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
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
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0047 0.0065 0.098
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Entamoeba histolytica hypothetical protein 0.0038 0.004 0.5
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0057 0.0623
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0047 0.0065 0.098
Brugia malayi hypothetical protein 0.0038 0.004 0.0721
Trypanosoma brucei trypanothione reductase 0.0136 0.0297 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Plasmodium falciparum thioredoxin reductase 0.0136 0.0297 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.013 0.233
Echinococcus multilocularis geminin 0.0177 0.0402 0.4582
Mycobacterium tuberculosis Probable reductase 0.0311 0.075 0.0713
Mycobacterium leprae Conserved hypothetical protein 0.1382 0.3527 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0047 0.0065 0.1173
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0065 0.098
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0031 0.0288
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.004 0.0362
Loa Loa (eye worm) hypothetical protein 0.0122 0.026 0.4665
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.004 0.0375
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0047 0.0065 0.0025
Echinococcus multilocularis thioredoxin glutathione reductase 0.0138 0.03 0.3417
Schistosoma mansoni hypothetical protein 0.0038 0.004 0.0374
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0049 0.0755
Schistosoma mansoni tar DNA-binding protein 0.0072 0.013 0.1209
Brugia malayi beta-lactamase family protein 0.0038 0.004 0.0722
Loa Loa (eye worm) hypothetical protein 0.0034 0.0032 0.0575
Schistosoma mansoni hypothetical protein 0.0034 0.0032 0.0299
Entamoeba histolytica hypothetical protein 0.0038 0.004 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0032 0.0366
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0032 0.0366
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0346 0.084 0.0803
Schistosoma mansoni hypothetical protein 0.0177 0.0402 0.3739
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Loa Loa (eye worm) RNA binding protein 0.0072 0.013 0.233
Loa Loa (eye worm) hypothetical protein 0.0038 0.004 0.0722
Echinococcus multilocularis transcription factor eb 0.0123 0.0262 0.2985
Schistosoma mansoni tar DNA-binding protein 0.0072 0.013 0.1209
Loa Loa (eye worm) hypothetical protein 0.0038 0.004 0.0722
Onchocerca volvulus 0.0038 0.004 0.0627
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.004 0.0362
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0311 0.075 0.0713
Giardia lamblia NADH oxidase lateral transfer candidate 0.0047 0.0065 0.5
Brugia malayi chromobox protein homolog 3 0.0041 0.0049 0.087
Trichomonas vaginalis chromobox protein, putative 0.0073 0.0131 0.1821
Trypanosoma cruzi trypanothione reductase, putative 0.0136 0.0297 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0047 0.0065 0.098
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0047 0.0065 0.0489
Brugia malayi beta-lactamase 0.0038 0.004 0.0722
Wolbachia endosymbiont of Brugia malayi recombinase A 0.0236 0.0554 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.004 0.0722
Loa Loa (eye worm) thioredoxin reductase 0.0136 0.0297 0.532
Toxoplasma gondii NADPH-glutathione reductase 0.0047 0.0065 0.1296
Loa Loa (eye worm) hypothetical protein 0.0038 0.004 0.0722
Echinococcus granulosus chromobox protein 1 0.0073 0.0131 0.1499
Schistosoma mansoni hypothetical protein 0.0034 0.0032 0.0299
Schistosoma mansoni tar DNA-binding protein 0.0072 0.013 0.1209
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0047 0.0065 0.0609
Schistosoma mansoni hypothetical protein 0.0074 0.0136 0.1264
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0047 0.0065 0.0746
Loa Loa (eye worm) TAR-binding protein 0.0072 0.013 0.233
Schistosoma mansoni tar DNA-binding protein 0.0072 0.013 0.1209
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0311 0.075 0.0713
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0136 0.2434
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0047 0.0065 0.098
Echinococcus granulosus tar DNA binding protein 0.0072 0.013 0.1482
Schistosoma mansoni chromobox protein 0.0073 0.0131 0.1224
Loa Loa (eye worm) hypothetical protein 0.0041 0.0049 0.087
Loa Loa (eye worm) hypothetical protein 0.0038 0.004 0.0722
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0047 0.0065 0.098
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0136 0.0297 0.0257
Entamoeba histolytica hypothetical protein 0.0038 0.004 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.004 0.0722
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.013 0.233
Echinococcus granulosus GPCR family 2 0.0034 0.0032 0.0366
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.004 0.0375
Plasmodium vivax glutathione reductase, putative 0.0136 0.0297 1
Echinococcus granulosus geminin 0.0177 0.0402 0.4582
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0032 0.0575
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0035 0.0033 0.0589
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.004 0.0374
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0123 0.0262 0.4692
Trichomonas vaginalis glutathione reductase, putative 0.0047 0.0065 0.0764
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0046 0.0062 0.0576
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0346 0.084 0.2294
Schistosoma mansoni chromobox protein 0.0073 0.0131 0.1224
Brugia malayi glutathione reductase 0.0136 0.0297 0.532
Entamoeba histolytica hypothetical protein 0.0038 0.004 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.004 0.0362
Echinococcus multilocularis tachykinin peptides receptor 99D 0.036 0.0877 1
Loa Loa (eye worm) glutathione reductase 0.0136 0.0297 0.532
Trypanosoma cruzi DNA repair protein, putative 0.0073 0.0131 0.3534
Schistosoma mansoni hypothetical protein 0.0177 0.0402 0.3739
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0031 0.0288
Loa Loa (eye worm) hypothetical protein 0.0109 0.0225 0.4036
Schistosoma mansoni hypothetical protein 0.0034 0.0032 0.0299
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0047 0.0065 0.1296
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0032 0.0366
Onchocerca volvulus 0.027 0.0643 1
Brugia malayi Thioredoxin reductase 0.0136 0.0297 0.532
Trichomonas vaginalis chromobox protein, putative 0.0073 0.0131 0.1821
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0047 0.0065 0.0489
Mycobacterium tuberculosis Probable dehydrogenase 0.0311 0.075 0.0713
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0031 0.0353
Loa Loa (eye worm) hypothetical protein 0.0034 0.0031 0.0555
Schistosoma mansoni hypothetical protein 0.0034 0.0032 0.0299
Loa Loa (eye worm) hypothetical protein 0.0032 0.0026 0.0461
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.0566 0.0528
Echinococcus granulosus thioredoxin glutathione reductase 0.0138 0.03 0.3417
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.004 0.0362
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0049 0.0494
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0031 0.0353
Brugia malayi TAR-binding protein 0.0072 0.013 0.233
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0047 0.0065 0.0489
Trypanosoma cruzi DNA repair protein, putative 0.0073 0.0131 0.3534
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0047 0.0065 0.098
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.0073 0.0131 0.3534
Onchocerca volvulus 0.0038 0.004 0.0627
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.004 0.0362
Onchocerca volvulus 0.0032 0.0026 0.04
Plasmodium vivax thioredoxin reductase, putative 0.0136 0.0297 1
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.0131 0.2357
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0047 0.0065 0.1296
Onchocerca volvulus 0.0046 0.0062 0.0962
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0032 0.0366
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0057 0.0623
Echinococcus granulosus transcription factor eb 0.0123 0.0262 0.2985
Trichomonas vaginalis set domain proteins, putative 0.027 0.0643 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.0225 0.4036
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0047 0.0065 0.098
Leishmania major trypanothione reductase 0.0136 0.0297 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0122 0.026 0.4665
Plasmodium vivax hypothetical protein, conserved 0.0038 0.004 0.035
Echinococcus multilocularis chromobox protein 1 0.0073 0.0131 0.1499
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.004 0.0459
Treponema pallidum recombinase A 0.0236 0.0554 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.036 0.0877 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0031 0.0555
Mycobacterium leprae RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN]. 0.0236 0.0554 0.1473
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0237 0.0558 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0311 0.075 0.0713
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0049 0.0494
Trichomonas vaginalis esterase, putative 0.0038 0.004 0.0362
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0035 0.0033 0.0589
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0311 0.075 0.2036
Loa Loa (eye worm) beta-lactamase 0.0038 0.004 0.0722
Mycobacterium tuberculosis Probable oxidoreductase 0.0346 0.084 0.0803
Schistosoma mansoni tar DNA-binding protein 0.0072 0.013 0.1209
Echinococcus granulosus chromobox protein 1 0.0073 0.0131 0.1499
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Brugia malayi RNA binding protein 0.0072 0.013 0.233
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098
Chlamydia trachomatis recombinase RecA 0.0236 0.0554 1
Trichomonas vaginalis mercuric reductase, putative 0.0047 0.0065 0.0764
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.004 0.0459
Brugia malayi beta-lactamase family protein 0.0038 0.004 0.0722
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0047 0.0065 0.098
Brugia malayi Pre-SET motif family protein 0.0237 0.0558 1
Brugia malayi Heterochromatin protein 1 0.0073 0.0131 0.2357
Echinococcus multilocularis tar DNA binding protein 0.0072 0.013 0.1482
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0032 0.0575
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.0225 0.4036
Toxoplasma gondii ABC1 family protein 0.0038 0.004 0.035
Echinococcus multilocularis GPCR, family 2 0.0034 0.0032 0.0366
Loa Loa (eye worm) hypothetical protein 0.0038 0.004 0.0722
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.004 0.0459
Plasmodium falciparum glutathione reductase 0.0136 0.0297 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.004 0.0459
Mycobacterium ulcerans recombinase A 0.0236 0.0554 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0057 0.088
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0028 0.0316
Loa Loa (eye worm) hypothetical protein 0.0038 0.004 0.0722
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.3641 0.9389 0.9386
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0031 0.0353
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0047 0.0065 0.1296
Loa Loa (eye worm) hypothetical protein 0.0074 0.0136 0.2434
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0346 0.084 0.0803
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0032 0.0575
Toxoplasma gondii thioredoxin reductase 0.0136 0.0297 1
Onchocerca volvulus 0.0038 0.004 0.0627
Echinococcus multilocularis chromobox protein 1 0.0073 0.0131 0.1499
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0047 0.0065 0.0746
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.0225 0.4036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0031 0.0288
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0311 0.075 0.0713
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0047 0.0065 0.098

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 180 nM Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay ChEMBL. 21376585
Ki (binding) = 190 nM Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells ChEMBL. 21376585

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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