Detailed information for compound 993545

Basic information

Technical information
  • TDR Targets ID: 993545
  • Name: 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyph enyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethy l-N-(pyridin-3-ylmethyl)benzamide hydrochlori de
  • MW: 640.984 | Formula: C33H32Cl3N3O4
  • H donors: 0 H acceptors: 3 LogP: 6.75 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)c1ccc(c(c1)[C@@]1(C)c2cc(Cl)ccc2N(C1=O)Cc1ccc(cc1OC)OC)Cl)Cc1cccnc1.Cl
  • InChi: 1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m0./s1
  • InChiKey: YDPSKBZTMQDVAD-WAQYZQTGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide hydrochloride
  • 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolinyl]-N-ethyl-N-(3-pyridylmethyl)benzamide hydrochloride
  • 4-chloro-3-[(3R)-5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide hydrochloride
  • 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1a receptor Starlite/ChEMBL References
Homo sapiens oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1b receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 receptor Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A 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
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Onchocerca volvulus Vasopressin V1b receptor   425 aa 392 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni L-lactate dehydrogenase 0.0639 0.5 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0639 0.5 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0639 0.5 0.5
Plasmodium falciparum malate dehydrogenase 0.0639 0.5 0.5
Leishmania major malate dehydrogenase, putative 0.0639 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0639 0.5 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0639 0.5 0.5
Toxoplasma gondii lactate dehydrogenase LDH1 0.0639 0.5 0.5
Echinococcus multilocularis lactate dehydrogenase protein 0.0639 0.5 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0639 0.5 0.5
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0639 0.5 0.5
Echinococcus granulosus lactate dehydrogenase protein 0.0639 0.5 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0639 0.5 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0639 0.5 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0639 0.5 0.5
Plasmodium vivax lactate dehydrogenase 0.0639 0.5 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0639 0.5 0.5
Schistosoma mansoni malate dehydrogenase 0.0639 0.5 0.5
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0639 0.5 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0639 0.5 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0639 0.5 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0639 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.47 Antagonist activity at oxytocin receptor in rat uterine strips assessed as inhibition of oxytocin-induced contraction ChEMBL. 20550119
Ki (binding) = 0.5 nM Displacement of [3H]-oxytocin from human oxytocin receptor expressed in CHO cells ChEMBL. 20550119
Ki (binding) = 1.6 nM Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in CHO cells ChEMBL. 20550119
Ki (binding) = 46 nM Displacement of [3H]vasopressin from rat vasopressin V1b receptor expressed in CHO cells ChEMBL. 20550119
Ki (binding) = 99 nM Displacement of [3H]vasopressin from rat vasopressin V1a receptor expressed in CHO cells ChEMBL. 20550119
Ki (binding) = 143 nM Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in CHO cells ChEMBL. 20550119
Ki (binding) > 1000 nM Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells ChEMBL. 20550119
Ki (binding) > 1000 nM Displacement of [3H]vasopressin from rat vasopressin V2 receptor expressed in CHO cells ChEMBL. 20550119

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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