Detailed information for compound 1594195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.734 | Formula: C32H38N4O3S
  • H donors: 1 H acceptors: 2 LogP: 5.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(N[C@@H]1CC[C@@H]([C@H](C1)c1cscc1)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2)(C)C
  • InChi: 1S/C32H38N4O3S/c1-32(2,23-8-11-25(38-3)12-9-23)34-24-10-13-26(27(20-24)22-14-19-40-21-22)30(37)35-15-17-36(18-16-35)31-33-28-6-4-5-7-29(28)39-31/h4-9,11-12,14,19,21,24,26-27,34H,10,13,15-18,20H2,1-3H3/t24-,26+,27-/m1/s1
  • InChiKey: XBUVDZQWJBXQFR-FXVJXKIMSA-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 neuropeptides B/W receptor 1 Starlite/ChEMBL References
Mus musculus neuropeptides B/W 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative neuropeptides B/W receptor 1 329 aa 306 aa 23.2 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 neuropeptides B/W receptor 1 328 aa 296 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0014 0.0014
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0014 0.0014
Onchocerca volvulus 0.0268 0.1715 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.1132 0.7455 1
Brugia malayi Cytochrome P450 family protein 0.0048 0.0255 0.0243
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0014 0.0014
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0014 0.0014
Echinococcus multilocularis L lactate dehydrogenase 0.0671 0.4394 0.4394
Echinococcus multilocularis lactate dehydrogenase protein 0.1516 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0014 0.0002
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.1132 0.7455 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Schistosoma mansoni L-lactate dehydrogenase 0.1516 1 1
Toxoplasma gondii malate dehydrogenase MDH 0.1516 1 1
Loa Loa (eye worm) malate dehydrogenase 0.1054 0.6934 0.693
Schistosoma mansoni cytochrome P450 0.0029 0.0134 0.0134
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0048 0.0255 0.0165
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0014 0.0002
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0166 0.0166
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0014 0.0014
Echinococcus granulosus malate dehydrogenase 0.1054 0.6934 0.6934
Schistosoma mansoni hypothetical protein 0.0191 0.1206 0.1206
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.1054 0.6934 0.9288
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1132 0.7455 1
Echinococcus granulosus cytochrome P450 2K1 0.0029 0.0134 0.0134
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.1132 0.7455 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.1132 0.7455 1
Schistosoma mansoni malate dehydrogenase 0.1516 1 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0014 0.0014
Schistosoma mansoni cpg binding protein 0.0034 0.0165 0.0165
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0014 0.0002
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.15 0.1489
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0014 0.0002
Brugia malayi Pre-SET motif family protein 0.0235 0.15 0.149
Echinococcus granulosus cytosolic malate dehydrogenase 0.1132 0.7455 0.7455
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0014 0.0014
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0014 0.0014
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0014 0.0014
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.1054 0.6934 0.9288
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Schistosoma mansoni malate dehydrogenase 0.1132 0.7455 0.7455
Toxoplasma gondii lactate dehydrogenase LDH1 0.1516 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0166 0.0166
Trypanosoma cruzi malate dehydrogenase, putative 0.0845 0.5545 0.739
Leishmania major mitochondrial malate dehydrogenase 0.1054 0.6934 0.6892
Trichomonas vaginalis malate dehydrogenase, putative 0.0845 0.5545 0.6672
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0014 0.0001
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0014 0.0014
Trypanosoma cruzi cytochrome P450, putative 0.0048 0.0255 0.0165
Leishmania major malate dehydrogenase, putative 0.0845 0.5545 0.5484
Echinococcus multilocularis cytosolic malate dehydrogenase 0.1132 0.7455 0.7455
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0845 0.5545 0.5469
Echinococcus granulosus geminin 0.0191 0.1206 0.1206
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.1516 1 0.5
Schistosoma mansoni hypothetical protein 0.0461 0.2998 0.2998
Onchocerca volvulus 0.0034 0.0166 0.0896
Entamoeba histolytica malate dehydrogenase, putative 0.1132 0.7455 0.6769
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Echinococcus multilocularis dnaJ subfamily B 0.0461 0.2998 0.2998
Echinococcus granulosus lactate dehydrogenase a 0.1516 1 1
Echinococcus granulosus dnaJ subfamily B 0.0461 0.2998 0.2998
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0014 0.0002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Schistosoma mansoni cpg binding protein 0.0034 0.0165 0.0165
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1132 0.7455 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0166 0.0166
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0014 0.0001
Toxoplasma gondii lactate dehydrogenase LDH2 0.1516 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0014 0.0002
Trichomonas vaginalis malate dehydrogenase, putative 0.0411 0.267 0.1663
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0014 0.0014
Brugia malayi Cytochrome P450 family protein 0.0048 0.0255 0.0243
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Echinococcus multilocularis lactate dehydrogenase a 0.1516 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0014 0.0014
Trypanosoma cruzi cytochrome P450, putative 0.0048 0.0255 0.0165
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0014 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0014 0.0002
Echinococcus multilocularis malate dehydrogenase 0.1054 0.6934 0.6934
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1132 0.7455 1
Brugia malayi CXXC zinc finger family protein 0.0032 0.0153 0.0141
Loa Loa (eye worm) hypothetical protein 0.1516 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0161 0.1006 0.1192
Loa Loa (eye worm) malate dehydrogenase 0.1132 0.7455 0.7452
Brugia malayi Pre-SET motif family protein 0.0034 0.0166 0.0154
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0166 0.0166
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0166 0.0033
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0161 0.1006 0.1192
Leishmania major cytochrome p450-like protein 0.0048 0.0255 0.0123
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.1054 0.6934 0.693
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0013 0.0013
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0014 0.0002
Echinococcus granulosus L lactate dehydrogenase 0.0671 0.4394 0.4394
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0014 0.0014
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.0402 0.0402
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0014 0.0014
Trichomonas vaginalis malate dehydrogenase, putative 0.0699 0.458 0.4991
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0014 0.0002
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0014 0.0014
Plasmodium falciparum L-lactate dehydrogenase 0.1516 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0014 0.0014
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0014 0.0001
Trypanosoma brucei cytochrome P450, putative 0.0048 0.0255 0.0165
Trypanosoma cruzi malate dehydrogenase, putative 0.1054 0.6934 0.9288
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.1132 0.7455 0.7452
Loa Loa (eye worm) cytochrome P450 0.0029 0.0134 0.0121
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.1054 0.6934 0.9288
Leishmania major malate dehydrogenase 0.1054 0.6934 0.6892
Schistosoma mansoni coup transcription factor 0.0011 0.0014 0.0014
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0014 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0014 0.0002
Leishmania major malate dehydrogenase, putative 0.1516 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0014 0.0014
Echinococcus granulosus malate dehydrogenase 0.1054 0.6934 0.6934
Echinococcus multilocularis 0.0029 0.0134 0.0134
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0013 0.0013
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0014 0.0014
Leishmania major glycosomal malate dehydrogenase 0.1054 0.6934 0.6892
Echinococcus multilocularis L lactate dehydrogenase B chain 0.1516 1 1
Plasmodium vivax malate dehydrogenase, putative 0.1516 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Treponema pallidum fructose-bisphosphate aldolase 0.0329 0.2125 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0014 0.0014
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0134 0.0122
Schistosoma mansoni malate dehydrogenase 0.1132 0.7455 0.7455
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0014 0.0001
Chlamydia trachomatis malate dehydrogenase 0.1132 0.7455 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0191 0.1206 0.1206
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0014 0.0014
Trypanosoma brucei malate dehydrogenase-related 0.0845 0.5545 0.739
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0014 0.0001
Brugia malayi cytochrome P450 0.0029 0.0134 0.0122
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0014 0.0001
Echinococcus granulosus cytosolic malate dehydrogenase 0.1132 0.7455 0.7455
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0014 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0014 0.0002
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Brugia malayi ecdysteroid receptor 0.0011 0.0014 0.0002
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0166 0.0166
Trypanosoma brucei glycosomal malate dehydrogenase 0.1054 0.6934 0.9288
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Onchocerca volvulus 0.0032 0.0153 0.0819
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Brugia malayi Cytochrome P450 family protein 0.0069 0.0397 0.0386
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0014 0.0014
Echinococcus multilocularis lactate dehydrogenase a 0.1516 1 1
Giardia lamblia Malate dehydrogenase 0.1132 0.7455 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0166 0.0166
Echinococcus granulosus lactate dehydrogenase protein 0.1516 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0014 0.0014
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0166 0.0166
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0154 0.0154
Schistosoma mansoni L-lactate dehydrogenase 0.0845 0.5545 0.5545
Loa Loa (eye worm) hypothetical protein 0.0034 0.0166 0.0154
Brugia malayi nuclear receptor NHR-88 0.0011 0.0014 0.0002
Plasmodium vivax lactate dehydrogenase 0.1516 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.1132 0.7455 1
Entamoeba histolytica malate dehydrogenase, putative 0.1516 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0014 0.0002
Echinococcus granulosus L lactate dehydrogenase B chain 0.1516 1 1
Mycobacterium ulcerans malate dehydrogenase 0.1132 0.7455 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.1132 0.7455 0.6769
Echinococcus granulosus cpg binding protein 0.0034 0.0165 0.0165
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0161 0.1006 0.1192
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0255 0.0242
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Brugia malayi steroid hormone receptor 0.0011 0.0014 0.0002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0014 0.0001
Schistosoma mansoni cpg binding protein 0.0032 0.0153 0.0153
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0255 0.0242
Echinococcus multilocularis malate dehydrogenase 0.1054 0.6934 0.6934
Loa Loa (eye worm) hypothetical protein 0.0018 0.0059 0.0046
Echinococcus multilocularis lactate dehydrogenase a 0.1516 1 1
Echinococcus multilocularis geminin 0.0191 0.1206 0.1206
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0014 0.0002
Schistosoma mansoni malate dehydrogenase 0.1054 0.6934 0.6934
Echinococcus multilocularis cpg binding protein 0.0034 0.0165 0.0165
Schistosoma mansoni hypothetical protein 0.0029 0.0134 0.0134
Brugia malayi nuclear hormone receptor 0.0011 0.0014 0.0002
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0014 0.0014
Leishmania major cytosolic malate dehydrogenase 0.1132 0.7455 0.7421
Loa Loa (eye worm) cytochrome P450 family protein 0.0069 0.0397 0.0385
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0014 0.0014
Loa Loa (eye worm) CYP4Cod1 0.0048 0.0255 0.0242
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.0354 0.0223
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0014 0.0014
Plasmodium falciparum malate dehydrogenase 0.1516 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0014 0.0014
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.1054 0.6934 0.9288
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0329 0.2125 0.0714
Trichomonas vaginalis malate dehydrogenase, putative 0.1132 0.7455 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0014 0.0002
Echinococcus granulosus lactate dehydrogenase a 0.1516 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0014 0.0001
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.1132 0.7455 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.1132 0.7455 0.7455
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0153 0.014

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.9 nM Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay ChEMBL. 22197390
IC50 (functional) = 9.2 nM Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay ChEMBL. 22197390
IC50 (binding) = 21 nM Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay ChEMBL. 22197390
IC50 (functional) = 110 nM Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay ChEMBL. 22197390
Stability (ADMET) < 10 % Metabolic stability in mouse liver microsomes assessed as compound remaining after 30 mins ChEMBL. 22197390

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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