Detailed information for compound 171945

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.639 | Formula: C32H35N3O2
  • H donors: 1 H acceptors: 2 LogP: 5.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2
  • InChi: 1S/C32H35N3O2/c1-22-15-23(2)17-26(16-22)32(36)35-14-12-27(20-28(35)18-24-7-6-8-29(19-24)37-3)34-21-25-11-13-33-31-10-5-4-9-30(25)31/h4-11,13,15-17,19,27-28,34H,12,14,18,20-21H2,1-3H3/t27-,28+/m0/s1
  • InChiKey: NVECYGFDAQIJIV-WUFINQPMSA-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 1 Starlite/ChEMBL No 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
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0045 0.0053 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0045 0.0053 0.0053
Schistosoma mansoni tar DNA-binding protein 0.0058 0.0273 0.0273
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.037 0.5572 0.5572
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.037 0.5572 0.5
Brugia malayi Cytochrome P450 family protein 0.0051 0.0157 0.0282
Schistosoma mansoni tar DNA-binding protein 0.0058 0.0273 0.0273
Schistosoma mansoni unc-13 (munc13) 0.0045 0.0053 0.0053
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.037 0.5572 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0058 0.0273 0.049
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0045 0.0053 0.0053
Schistosoma mansoni tar DNA-binding protein 0.0058 0.0273 0.0273
Schistosoma mansoni tar DNA-binding protein 0.0058 0.0273 0.0273
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.037 0.5572 0.5572
Entamoeba histolytica tartrate dehydrogenase, putative 0.0045 0.0053 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0631 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0045 0.0053 0.0053
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0045 0.0053 0.0095
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.037 0.5572 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0157 0.0282
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.037 0.5572 0.5572
Toxoplasma gondii isocitrate dehydrogenase 0.037 0.5572 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0045 0.0053 0.0095
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.037 0.5572 0.5572
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0045 0.0053 0.0095
Brugia malayi Probable isocitrate dehydrogenase 0.0045 0.0053 0.0095
Brugia malayi isocitrate dehydrogenase 0.037 0.5572 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.037 0.5572 0.5
Brugia malayi TAR-binding protein 0.0058 0.0273 0.049
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.037 0.5572 1
Schistosoma mansoni microtubule-associated protein tau 0.0631 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0053 0.0095
Brugia malayi Isocitrate dehydrogenase 0.037 0.5572 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.037 0.5572 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.037 0.5572 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0045 0.0053 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0058 0.0273 0.049
Schistosoma mansoni isocitrate dehydrogenase 0.0045 0.0053 0.0053
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0045 0.0053 0.0095
Loa Loa (eye worm) TAR-binding protein 0.0058 0.0273 0.049
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0045 0.0053 0.0053
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0045 0.0053 0.5
Echinococcus multilocularis tar DNA binding protein 0.0058 0.0273 0.0273
Echinococcus multilocularis isocitrate dehydrogenase 0.037 0.5572 0.5572
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.037 0.5572 0.5572
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0045 0.0053 0.0053
Loa Loa (eye worm) RNA binding protein 0.0058 0.0273 0.049
Echinococcus granulosus tar DNA binding protein 0.0058 0.0273 0.0273
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.037 0.5572 0.5572
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.037 0.5572 1
Brugia malayi RNA binding protein 0.0058 0.0273 0.049
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0045 0.0053 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.037 0.5572 0.5
Schistosoma mansoni tar DNA-binding protein 0.0058 0.0273 0.0273
Trypanosoma brucei isocitrate dehydrogenase, putative 0.037 0.5572 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0045 0.0053 0.0095

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27 nM Binding affinity against NK1 receptor by displacement of [3H]-SP from bovine retina membranes ChEMBL. No reference
IC50 (binding) = 27 nM Binding affinity against NK1 receptor by displacement of [3H]-SP from bovine retina membranes ChEMBL. No reference

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

No literature references available for this target.

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