Detailed information for compound 317415

Basic information

Technical information
  • TDR Targets ID: 317415
  • Name: 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin -3-yl]methyl]-3-[3-ethyl-5-(1-methyltetrazol- 5-yl)phenyl]urea
  • MW: 482.021 | Formula: C25H32ClN7O
  • H donors: 2 H acceptors: 4 LogP: 4.4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(NC(=O)NC[C@@H]2CCCN(C2)CCc2cccc(c2)Cl)cc(c1)c1nnnn1C
  • InChi: 1S/C25H32ClN7O/c1-3-18-12-21(24-29-30-31-32(24)2)15-23(14-18)28-25(34)27-16-20-7-5-10-33(17-20)11-9-19-6-4-8-22(26)13-19/h4,6,8,12-15,20H,3,5,7,9-11,16-17H2,1-2H3,(H2,27,28,34)/t20-/m0/s1
  • InChiKey: CCBLDBBIQVRKSJ-FQEVSTJZSA-N  

Network

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Synonyms

  • 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]-3-piperidyl]methyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
  • 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]-3-piperidinyl]methyl]-3-[3-ethyl-5-(1-methyl-5-tetrazolyl)phenyl]urea
  • 1-[[(3S)-1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-ethyl-5-(1-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 3 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
Schistosoma mansoni hypothetical protein 0.0167 0.4015 0.4288
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0322 0.8733 0.8733
Trichomonas vaginalis phospholipase A-2-activating protein, putative 0.0036 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0364 1 1
Schistosoma mansoni alkaline phosphatase 0.0322 0.8733 1
Schistosoma mansoni alkaline phosphatase 0.0322 0.8733 1
Schistosoma mansoni thyroid hormone receptor 0.0148 0.343 0.358
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0322 0.8733 0.8733
Echinococcus granulosus intestinal type alkaline phosphatase 0.0322 0.8733 0.8733
Schistosoma mansoni hypothetical protein 0.0085 0.1517 0.1263
Echinococcus granulosus alkaline phosphatase 0.0322 0.8733 0.8733
Loa Loa (eye worm) hypothetical protein 0.0073 0.1144 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.008 0.135 0.1062
Toxoplasma gondii PUL domain-containing protein 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0125 0.2713 0.2712
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0322 0.8733 0.8733
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0165 0.3955 0.3955
Echinococcus granulosus voltage dependent calcium channel subunit 0.0165 0.3955 0.3955
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.2713 0.2713
Echinococcus multilocularis thyroid hormone receptor alpha 0.0148 0.343 0.343
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0322 0.8733 0.8733
Schistosoma mansoni thyroid hormone receptor 0.0148 0.343 0.358
Leishmania major hypothetical protein, conserved 0.0036 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0159 0.3749 0.3966
Brugia malayi Cache domain containing protein 0.0073 0.1144 1
Plasmodium falciparum polyubiquitin binding protein, putative 0.0036 0 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0322 0.8733 0.8733
Schistosoma mansoni serine-rich repeat protein 0.0085 0.1517 0.1263
Echinococcus multilocularis alkaline phosphatase 0.0322 0.8733 0.8733
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0036 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0125 0.2713 0.2713
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0036 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15 nM Evaluated for inhibition of eotaxin-induced [Ca2+] release in human eosinophils ChEMBL. 15664858
IC50 (binding) = 0.6 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
IC50 (binding) = 0.6 nM Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15664858
Inhibition (functional) = 24 % Percentage inhibition of eotaxin-induced human eosinophil chemotaxis was determined at 30 nM concentration ChEMBL. 15664858

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.