Detailed information for compound 1722923

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.459 | Formula: C27H31Cl2N3O3
  • H donors: 1 H acceptors: 3 LogP: 3.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)C[C@H](N1CCC(CC1)CN1CCC(CC1)Oc1ccc(c(c1)Cl)Cl)C(=O)O
  • InChi: 1S/C27H31Cl2N3O3/c28-24-6-5-23(16-25(24)29)35-22-9-11-31(12-10-22)18-21-7-13-32(14-8-21)26(27(33)34)15-19-1-3-20(17-30)4-2-19/h1-6,16,21-22,26H,7-15,18H2,(H,33,34)/t26-/m0/s1
  • InChiKey: VNYAKKUPVDUAEG-SANMLTNESA-N  

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 histamine receptor H1 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858

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
Entamoeba histolytica tubulin alpha-1 chain 0.019 0.4027 0.0301
Echinococcus multilocularis tubulin alpha 0.0182 0.3842 0.3842
Trypanosoma brucei epsilon tubulin 0.0182 0.3842 0.2754
Toxoplasma gondii alpha-tubulin I, putative 0.019 0.4027 0.2972
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Trypanosoma brucei beta tubulin 0.0182 0.3842 0.2754
Echinococcus granulosus alpha tubulin 0.019 0.4027 0.4027
Echinococcus granulosus tubulin subunit TubB 0.019 0.4027 0.4027
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Plasmodium falciparum tubulin gamma chain 0.0182 0.3842 0.2754
Brugia malayi Tubulin alpha-2 chain 0.019 0.4027 0.4027
Echinococcus multilocularis tubulin alpha chain 0.019 0.4027 0.4027
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.019 0.4027 0.3609
Plasmodium vivax tubulin alpha chain, putative 0.019 0.4027 0.2972
Brugia malayi Tubulin alpha chain 0.019 0.4027 0.4027
Entamoeba histolytica tubulin alpha chain, putative 0.019 0.4027 0.0301
Trichomonas vaginalis tubulin beta chain, putative 0.019 0.4027 0.3609
Echinococcus granulosus tubulin epsilon chain 0.0182 0.3842 0.3842
Trichomonas vaginalis tubulin epsilon chain, putative 0.0079 0.1502 0.0907
Echinococcus granulosus tubulin alpha 3 chain 0.019 0.4027 0.4027
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0721 0.0721
Trichomonas vaginalis tubulin gamma chain, putative 0.0079 0.1502 0.0907
Echinococcus granulosus tubulin alpha chain 0.019 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0087 0.1687 0.1687
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0103 0.2046 0.149
Trypanosoma brucei alpha tubulin, putative 0.0103 0.2046 0.0641
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Trichomonas vaginalis tubulin beta chain, putative 0.019 0.4027 0.3609
Mycobacterium leprae cell division protein FtsZ 0.0079 0.1502 0.5
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0087 0.1687 0.1105
Echinococcus multilocularis tubulin alpha 3 chain 0.019 0.4027 0.4027
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0111 0.2231 0.1688
Trypanosoma brucei epsilon tubulin 0.0182 0.3842 0.2754
Echinococcus multilocularis tubulin alpha chain 0.019 0.4027 0.4027
Loa Loa (eye worm) tubulin alpha chain 0.019 0.4027 0.4027
Echinococcus granulosus tubulin alpha chain 0.019 0.4027 0.4027
Schistosoma mansoni alpha tubulin 0.019 0.4027 0.4027
Echinococcus multilocularis tubulin subunit TubB 0.019 0.4027 0.4027
Trypanosoma brucei alpha tubulin 0.019 0.4027 0.2972
Schistosoma mansoni tubulin subunit delta 0.0079 0.1502 0.1502
Echinococcus granulosus tubulin alpha chain 0.019 0.4027 0.4027
Trypanosoma brucei epsilon tubulin 0.0182 0.3842 0.2754
Schistosoma mansoni alpha tubulin 0.019 0.4027 0.4027
Trichomonas vaginalis tubulin epsilon chain, putative 0.019 0.4027 0.3609
Echinococcus multilocularis Tubulin alpha 1 chain 0.019 0.4027 0.4027
Brugia malayi tubulin alpha-2 chain 0.019 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.019 0.4027 0.4027
Plasmodium falciparum alpha tubulin 2 0.019 0.4027 0.2972
Toxoplasma gondii alpha tubulin TUBA1 0.019 0.4027 0.2972
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Brugia malayi Tubulin alpha-2 chain 0.019 0.4027 0.4027
Schistosoma mansoni tubulin subunit alpha 0.019 0.4027 0.4027
Brugia malayi tubulin alpha chain - mouse 0.019 0.4027 0.4027
Echinococcus granulosus tubulin gamma 1 chain 0.0182 0.3842 0.3842
Loa Loa (eye worm) alpha-tubulin 0.019 0.4027 0.4027
Trichomonas vaginalis tubulin epsilon chain, putative 0.019 0.4027 0.3609
Loa Loa (eye worm) tubulin beta chain 0.0079 0.1502 0.1502
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0721 0.0721
Trypanosoma cruzi epsilon tubulin, putative 0.0182 0.3842 0.2754
Echinococcus granulosus Tubulin alpha 1 chain 0.019 0.4027 0.4027
Giardia lamblia Gamma tubulin 0.0182 0.3842 0.2754
Trypanosoma brucei alpha tubulin 0.019 0.4027 0.2972
Echinococcus granulosus tubulin alpha chain 0.019 0.4027 0.4027
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Echinococcus multilocularis tubulin alpha chain 0.019 0.4027 0.4027
Plasmodium vivax tubulin gamma chain, putative 0.0182 0.3842 0.2754
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Trypanosoma cruzi alpha tubulin, putative 0.019 0.4027 0.2972
Loa Loa (eye worm) tubulin alpha 2 0.0111 0.2231 0.2231
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Brugia malayi Tubulin beta chain 0.0079 0.1502 0.1502
Trichomonas vaginalis tubulin, putative 0.0103 0.2046 0.149
Loa Loa (eye worm) tubulin alpha-2 chain 0.019 0.4027 0.4027
Plasmodium vivax tubulin epsilon chain, putative 0.0182 0.3842 0.2754
Loa Loa (eye worm) hypothetical protein 0.0039 0.0587 0.0587
Trypanosoma cruzi tubulin gamma chain 0.0182 0.3842 0.2754
Onchocerca volvulus 0.0103 0.2046 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0103 0.2046 0.149
Trichomonas vaginalis tubulin alpha chain, putative 0.0103 0.2046 0.149
Loa Loa (eye worm) tubulin gamma chain 0.0182 0.3842 0.3842
Brugia malayi Tubulin gamma chain 0.0182 0.3842 0.3842
Trichomonas vaginalis tubulin beta chain, putative 0.019 0.4027 0.3609
Schistosoma mansoni alpha tubulin 0.019 0.4027 0.4027
Schistosoma mansoni tubulin subunit alpha 0.019 0.4027 0.4027
Echinococcus granulosus tubulin alpha 1C chain 0.019 0.4027 0.4027
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0111 0.2231 0.2231
Trichomonas vaginalis tubulin beta chain, putative 0.019 0.4027 0.3609
Schistosoma mansoni tubulin subunit gamma 0.0182 0.3842 0.3842
Trichomonas vaginalis tubulin, putative 0.0079 0.1502 0.0907
Trichomonas vaginalis tubulin beta-1 chain, putative 0.0079 0.1502 0.0907
Echinococcus multilocularis tubulin alpha chain 0.019 0.4027 0.4027
Echinococcus multilocularis tubulin alpha chain 0.019 0.4027 0.4027
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.1502 0.0907
Echinococcus multilocularis tubulin alpha 3 chain 0.019 0.4027 0.4027
Echinococcus multilocularis Tubulin alpha 1 chain 0.019 0.4027 0.4027
Leishmania major gamma-tubulin 0.0182 0.3842 0.2754
Giardia lamblia Alpha-tubulin 0.019 0.4027 0.2972
Trypanosoma cruzi epsilon tubulin, putative 0.0182 0.3842 0.2754
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0721 0.0721
Trypanosoma brucei alpha tubulin 0.019 0.4027 0.2972
Loa Loa (eye worm) tubulin alpha 2 0.0111 0.2231 0.2231
Echinococcus granulosus tubulin delta chain 0.0079 0.1502 0.1502
Loa Loa (eye worm) hypothetical protein 0.0111 0.2231 0.2231
Echinococcus multilocularis hypothetical protein 0.019 0.4027 0.4027
Echinococcus granulosus tubulin alpha 3 chain 0.019 0.4027 0.4027
Echinococcus multilocularis tubulin epsilon chain 0.0182 0.3842 0.3842
Trichomonas vaginalis tubulin beta chain, putative 0.019 0.4027 0.3609
Trichomonas vaginalis tubulin alpha chain, putative 0.0103 0.2046 0.149
Trichomonas vaginalis tubulin gamma chain, putative 0.0182 0.3842 0.3411
Echinococcus granulosus tubulin alpha 1C chain 0.019 0.4027 0.4027
Echinococcus multilocularis tubulin delta chain 0.0079 0.1502 0.1502
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Giardia lamblia Alpha-tubulin 0.019 0.4027 0.2972
Echinococcus multilocularis tubulin alpha 1C chain 0.019 0.4027 0.4027
Echinococcus multilocularis Tubulin alpha 1 chain 0.019 0.4027 0.4027
Loa Loa (eye worm) tubulin alpha chain 0.019 0.4027 0.4027
Leishmania major epsilon tubulin, putative 0.0182 0.3842 0.2754
Echinococcus granulosus Tubulin alpha 1 chain 0.019 0.4027 0.4027
Mycobacterium ulcerans cell division protein FtsZ 0.0079 0.1502 0.5
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0182 0.3842 0.2754
Trypanosoma brucei alpha tubulin 0.019 0.4027 0.2972
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.1502 0.0907
Schistosoma mansoni tubulin subunit alpha 0.0079 0.1502 0.1502
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0814 0.0814
Echinococcus granulosus tubulin alpha 0.0182 0.3842 0.3842
Echinococcus multilocularis peroxisome assembly protein 26 0.019 0.4027 0.4027
Trichomonas vaginalis tubulin alpha chain, putative 0.0103 0.2046 0.149
Echinococcus granulosus peroxisome assembly protein 26 0.019 0.4027 0.4027
Echinococcus granulosus Tubulin alpha 1 chain 0.019 0.4027 0.4027
Loa Loa (eye worm) alpha-tubulin 0.019 0.4027 0.4027
Trichomonas vaginalis tubulin gamma chain, putative 0.0182 0.3842 0.3411
Mycobacterium tuberculosis Cell division protein FtsZ 0.0079 0.1502 0.5
Loa Loa (eye worm) tubulin alpha-3 chain 0.0087 0.1687 0.1687
Trichomonas vaginalis tubulin, putative 0.0103 0.2046 0.149
Echinococcus multilocularis tubulin gamma 1 chain 0.0182 0.3842 0.3842
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Trichomonas vaginalis tubulin beta chain, putative 0.019 0.4027 0.3609
Plasmodium falciparum tubulin epsilon chain, putative 0.0182 0.3842 0.2754
Echinococcus multilocularis tubulin alpha 1C chain 0.019 0.4027 0.4027
Brugia malayi Cell division protein ftsZ 0.0079 0.1502 0.1502
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0079 0.1502 0.5
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Echinococcus granulosus tubulin alpha chain 0.019 0.4027 0.4027
Brugia malayi Tubulin beta chain 0.0103 0.2046 0.2046
Trichomonas vaginalis tubulin alpha chain, putative 0.0182 0.3842 0.3411
Schistosoma mansoni tubulin subunit epsilon 0.0182 0.3842 0.3842
Brugia malayi Tubulin alpha chain 0.0079 0.1502 0.1502
Brugia malayi alpha-tubulin 0.019 0.4027 0.4027
Leishmania major alpha tubulin 0.019 0.4027 0.2972
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0721 0.0721
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0814 0.0814
Plasmodium falciparum alpha tubulin 1 0.019 0.4027 0.2972
Schistosoma mansoni tubulin subunit alpha 0.019 0.4027 0.4027
Schistosoma mansoni tubulin subunit beta 0.0079 0.1502 0.1502
Plasmodium vivax tubulin alpha chain, putative 0.019 0.4027 0.2972
Trypanosoma brucei tubulin gamma chain 0.0182 0.3842 0.2754
Treponema pallidum cell division protein FtsZ 0.0079 0.1502 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis ChEMBL. 23021991
Ki (binding) = 7.8 Binding affinity to histamine H1 receptor ChEMBL. 23021991
Ki (binding) = 8.1 Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay ChEMBL. 23021991

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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