Detailed information for compound 1591977

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.749 | Formula: C32H39N5O2S
  • H donors: 2 H acceptors: 2 LogP: 5.15 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([nH]1)cccc2)(C)C
  • InChi: 1S/C32H39N5O2S/c1-32(2,23-8-11-25(39-3)12-9-23)35-24-10-13-26(27(20-24)22-14-19-40-21-22)30(38)36-15-17-37(18-16-36)31-33-28-6-4-5-7-29(28)34-31/h4-9,11-12,14,19,21,24,26-27,35H,10,13,15-18,20H2,1-3H3,(H,33,34)/t24-,26+,27-/m1/s1
  • InChiKey: QKADSHKUXVGWTL-FXVJXKIMSA-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
Mus musculus neuropeptides B/W receptor 1 Starlite/ChEMBL References
Homo sapiens 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
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Echinococcus granulosus lactate dehydrogenase protein 0.0463 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0418 0.8594 0.4328
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0418 0.8594 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0384 0.7522 0.7271
Leishmania major cytosolic malate dehydrogenase 0.0418 0.8594 0.7366
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0384 0.7522 0.7271
Leishmania major mitochondrial malate dehydrogenase 0.0384 0.7522 0.5355
Toxoplasma gondii lactate dehydrogenase LDH1 0.0463 1 0.5
Leishmania major malate dehydrogenase, putative 0.0463 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0418 0.8594 0.8455
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0463 1 0.5
Echinococcus granulosus malate dehydrogenase 0.0384 0.7522 0.7276
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0418 0.8594 0.8455
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0418 0.8594 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0418 0.8594 1
Schistosoma mansoni malate dehydrogenase 0.0463 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0463 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0384 0.7522 0.7271
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0418 0.8594 1
Echinococcus multilocularis lactate dehydrogenase a 0.0463 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0418 0.8594 0.4328
Trichomonas vaginalis malate dehydrogenase, putative 0.0268 0.393 0.4572
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Echinococcus granulosus lactate dehydrogenase a 0.0463 1 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0463 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0418 0.8594 0.8455
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Toxoplasma gondii malate dehydrogenase MDH 0.0463 1 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0463 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0418 0.8594 0.8455
Schistosoma mansoni malate dehydrogenase 0.0418 0.8594 0.7366
Plasmodium vivax lactate dehydrogenase 0.0463 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Echinococcus granulosus malate dehydrogenase 0.0384 0.7522 0.7276
Chlamydia trachomatis malate dehydrogenase 0.0418 0.8594 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0418 0.8594 0.5
Plasmodium falciparum malate dehydrogenase 0.0463 1 1
Leishmania major glycosomal malate dehydrogenase 0.0384 0.7522 0.5355
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Schistosoma mansoni malate dehydrogenase 0.0418 0.8594 0.7366
Leishmania major malate dehydrogenase 0.0384 0.7522 0.5355
Echinococcus multilocularis lactate dehydrogenase a 0.0463 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0463 1 1
Giardia lamblia Malate dehydrogenase 0.0418 0.8594 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0418 0.8594 1
Echinococcus multilocularis malate dehydrogenase 0.0384 0.7522 0.7276
Echinococcus granulosus L lactate dehydrogenase B chain 0.0463 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0384 0.7522 0.7271
Trypanosoma brucei glycosomal malate dehydrogenase 0.0384 0.7522 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0292 0.4665 0.5428
Trypanosoma brucei cytosolic malate dehydrogenase 0.0418 0.8594 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0418 0.8594 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0418 0.8594 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0463 1 1
Schistosoma mansoni malate dehydrogenase 0.0384 0.7522 0.5355
Echinococcus multilocularis malate dehydrogenase 0.0384 0.7522 0.7276
Toxoplasma gondii lactate dehydrogenase LDH2 0.0463 1 0.5
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0418 0.8594 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0384 0.7522 0.7271
Plasmodium falciparum L-lactate dehydrogenase 0.0463 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0418 0.8594 1
Plasmodium vivax malate dehydrogenase, putative 0.0463 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0463 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 nM Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay ChEMBL. 22197390
IC50 (functional) = 4.6 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) = 35 nM Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay ChEMBL. 22197390
IC50 (functional) = 39 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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