Detailed information for compound 1501425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.468 | Formula: C25H33Cl2N5O2
  • H donors: 1 H acceptors: 2 LogP: 3.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCC1CN(CCN1C1CCN(CC1)Cc1ccc(cc1)Cl)c1ncc(cc1Cl)C(=O)NC
  • InChi: 1S/C25H33Cl2N5O2/c1-28-25(33)19-13-23(27)24(29-14-19)31-11-12-32(22(16-31)17-34-2)21-7-9-30(10-8-21)15-18-3-5-20(26)6-4-18/h3-6,13-14,21-22H,7-12,15-17H2,1-2H3,(H,28,33)
  • InChiKey: QQLBKYNSZMSSMU-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 chemokine (C-X-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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0169 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0116 0.1567 1
Echinococcus multilocularis acetylcholinesterase 0.0684 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.1567 0.1422
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.006 0.006
Loa Loa (eye worm) carboxylesterase 0.0116 0.1567 0.1567
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Onchocerca volvulus 0.0116 0.1567 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0169 0.011
Onchocerca volvulus 0.0116 0.1567 0.5
Brugia malayi hypothetical protein 0.0116 0.1567 0.1516
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0116 0.1567 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0116 0.1567 0.1422
Loa Loa (eye worm) hypothetical protein 0.0684 1 1
Brugia malayi Carboxylesterase family protein 0.0116 0.1567 0.1516
Echinococcus granulosus para nitrobenzyl esterase 0.0116 0.1567 0.1422
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0169 0.5
Onchocerca volvulus 0.0116 0.1567 0.5
Loa Loa (eye worm) carboxylesterase 0.0684 1 1
Onchocerca volvulus 0.0116 0.1567 0.5
Echinococcus granulosus carboxylesterase 5A 0.0684 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Echinococcus multilocularis BC026374 protein (S09 family) 0.0116 0.1567 0.1422
Schistosoma mansoni acetylcholinesterase 0.0116 0.1567 0.1422
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0169 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0116 0.1567 0.1422
Brugia malayi Carboxylesterase family protein 0.0116 0.1567 0.1516
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0116 0.1567 0.1422
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0116 0.1567 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0169 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0169 1
Echinococcus granulosus neuroligin 0.0116 0.1567 0.1422
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0169 1
Schistosoma mansoni gliotactin 0.0116 0.1567 0.1422
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Loa Loa (eye worm) acetylcholinesterase 1 0.0684 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0169 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0169 0.5
Echinococcus multilocularis acetylcholinesterase 0.0684 1 1
Loa Loa (eye worm) hypothetical protein 0.0684 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0116 0.1567 0.1422
Loa Loa (eye worm) CYP4Cod1 0.0014 0.006 0.006
Onchocerca volvulus 0.0116 0.1567 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.1567 0.1422
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.1567 0.1422
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0116 0.1567 1
Brugia malayi Carboxylesterase family protein 0.0116 0.1567 0.1516
Brugia malayi Carboxylesterase family protein 0.0684 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0116 0.1567 0.1422
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0169 0.0728
Loa Loa (eye worm) hypothetical protein 0.0116 0.1567 0.1567
Echinococcus multilocularis neuroligin 0.0116 0.1567 0.1422
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0684 1 1
Echinococcus granulosus acetylcholinesterase 0.0684 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.006 0.006
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0169 0.0169
Mycobacterium tuberculosis Carboxylesterase LipT 0.0116 0.1567 1
Echinococcus multilocularis carboxylesterase 5A 0.0684 1 1
Brugia malayi Carboxylesterase family protein 0.0116 0.1567 0.1516
Toxoplasma gondii exonuclease III APE 0.0021 0.0169 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0116 0.1567 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0169 1
Echinococcus granulosus acetylcholinesterase 0.0684 1 1
Loa Loa (eye worm) carboxylesterase 0.0116 0.1567 0.1567
Echinococcus multilocularis para nitrobenzyl esterase 0.0116 0.1567 0.1422

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3100 nM Antagonist activity at human CXCR3 ChEMBL. 21277198

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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