Detailed information for compound 165206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 579.692 | Formula: C33H37N7O3
  • H donors: 3 H acceptors: 4 LogP: 3.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1nccnc1C(=O)N(CCc1c[nH]c2c1cccc2)CCCN1CCOCC1)NCCc1c[nH]c2c1cccc2
  • InChi: 1S/C33H37N7O3/c41-32(36-12-10-24-22-37-28-8-3-1-6-26(24)28)30-31(35-14-13-34-30)33(42)40(16-5-15-39-18-20-43-21-19-39)17-11-25-23-38-29-9-4-2-7-27(25)29/h1-4,6-9,13-14,22-23,37-38H,5,10-12,15-21H2,(H,36,41)
  • InChiKey: YFWYRNSGSCZDSI-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 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Alkylated DNA repair protein (alkB homolog), putative 0.0083 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Loa Loa (eye worm) carboxylesterase 0.0288 0.0381 0.1263
Leishmania major hypothetical protein, conserved 0.0083 0.0038 1
Echinococcus multilocularis nucleic acid binding 0.0083 0.0038 0.0139
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.059 0.0887 0.0887
Onchocerca volvulus 0.0288 0.0381 1
Brugia malayi Carboxylesterase family protein 0.0288 0.0381 0.1263
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0548 0.0817 0.0817
Brugia malayi Carboxylesterase family protein 0.1702 0.275 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1702 0.275 1
Echinococcus multilocularis carboxylesterase 5A 0.1702 0.275 1
Schistosoma mansoni nucleic acid binding 0.0083 0.0038 0.0139
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0288 0.0381 0.0381
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Brugia malayi hypothetical protein 0.0288 0.0381 0.1263
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0288 0.0381 0.1384
Echinococcus multilocularis para nitrobenzyl esterase 0.0288 0.0381 0.1384
Mycobacterium ulcerans hypothetical protein 0.603 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0288 0.0381 0.1384
Loa Loa (eye worm) carboxylesterase 0.0288 0.0381 0.1263
Mycobacterium tuberculosis Carboxylesterase LipT 0.0288 0.0381 0.0381
Echinococcus multilocularis acetylcholinesterase 0.1702 0.275 1
Brugia malayi Carboxylesterase family protein 0.1702 0.275 1
Onchocerca volvulus 0.0288 0.0381 1
Schistosoma mansoni nucleic acid binding 0.0083 0.0038 0.0139
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0288 0.0381 0.1384
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Loa Loa (eye worm) acetylcholinesterase 1 0.1702 0.275 1
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0288 0.0381 0.1384
Leishmania major hypothetical protein, conserved 0.0083 0.0038 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0288 0.0381 0.1384
Echinococcus granulosus acetylcholinesterase 0.1702 0.275 1
Leishmania major hypothetical protein, conserved 0.0083 0.0038 1
Onchocerca volvulus 0.0288 0.0381 1
Echinococcus granulosus nucleic acid binding 0.0083 0.0038 0.0139
Brugia malayi Carboxylesterase family protein 0.0288 0.0381 0.1263
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0288 0.0381 0.0381
Echinococcus multilocularis BC026374 protein (S09 family) 0.0288 0.0381 0.1384
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0288 0.0381 0.1384
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.0381 0.1263
Echinococcus granulosus carboxylesterase 5A 0.1702 0.275 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.059 0.0887 0.0887
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.1702 0.275 1
Trypanosoma cruzi alkylated DNA repair protein, putative 0.0083 0.0038 0.5
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Brugia malayi Carboxylesterase family protein 0.0288 0.0381 0.1263
Echinococcus granulosus neuroligin 0.0288 0.0381 0.1384
Echinococcus granulosus alkylated DNA repair protein alkB 0.0083 0.0038 0.0139
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0288 0.0381 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0288 0.0381 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0288 0.0381 0.1384
Loa Loa (eye worm) carboxylesterase 0.1702 0.275 1
Echinococcus multilocularis neuroligin 0.0288 0.0381 0.1384
Schistosoma mansoni gliotactin 0.0288 0.0381 0.1384
Mycobacterium tuberculosis Conserved hypothetical protein 0.603 1 1
Schistosoma mansoni acetylcholinesterase 0.0288 0.0381 0.1384
Schistosoma mansoni hypothetical protein 0.0083 0.0038 0.0139
Echinococcus multilocularis acetylcholinesterase 0.1702 0.275 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0288 0.0381 0.1384
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0288 0.0381 0.0381
Leishmania major hypothetical protein, conserved 0.0083 0.0038 1
Loa Loa (eye worm) hypothetical protein 0.1702 0.275 1
Onchocerca volvulus 0.0288 0.0381 1
Echinococcus granulosus para nitrobenzyl esterase 0.0288 0.0381 0.1384
Trypanosoma cruzi 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Trypanosoma brucei 2OG-Fe(II) oxygenase superfamily, putative 0.0083 0.0038 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0083 0.0038 0.0139
Echinococcus granulosus acetylcholinesterase 0.1702 0.275 1
Onchocerca volvulus 0.0288 0.0381 1
Brugia malayi Carboxylesterase family protein 0.0288 0.0381 0.1263
Toxoplasma gondii hypothetical protein 0.0083 0.0038 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.3 Compound was tested for it's binding affinity against human Tachykinin receptor 2 ChEMBL. 12270180
Log Ki (binding) = 6.3 Compound was tested for it's binding affinity against human Tachykinin receptor 2 ChEMBL. 12270180
pA2 (functional) Functional affinity was evaluated by measuring the intracellular calcium concentration in CHO cells transfected with the human Tachykinin receptor 2 using Fura-2; NT denotes not tested ChEMBL. 12270180
pA2 (functional) 0 Functional affinity was evaluated by measuring the intracellular calcium concentration in CHO cells transfected with the human Tachykinin receptor 2 using Fura-2; NT denotes not tested ChEMBL. 12270180

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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