Detailed information for compound 1840717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.92 | Formula: C28H30BrClN4O2
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1CC[C@H](C[C@H]1c1ccc(cc1)Br)N1CCOCC1)NC(c1cnccn1)c1ccc(cc1)Cl
  • InChi: 1S/C28H30BrClN4O2/c29-21-5-1-19(2-6-21)25-17-23(34-13-15-36-16-14-34)9-10-24(25)28(35)33-27(26-18-31-11-12-32-26)20-3-7-22(30)8-4-20/h1-8,11-12,18,23-25,27H,9-10,13-17H2,(H,33,35)/t23-,24-,25+,27?/m1/s1
  • InChiKey: ZYRYGROQEGIXCQ-ZMZXHRNFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prolylcarboxypeptidase (angiotensinase C) Starlite/ChEMBL References
Homo sapiens prolylcarboxypeptidase (angiotensinase C) 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
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma japonicum ko:K01285 lysosomal Pro-X carboxypeptidase [EC3.4.16.2], putative Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) Get druggable targets OG5_130246 All targets in OG5_130246
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) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing Get druggable targets OG5_130246 All targets in OG5_130246
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Serine carboxypeptidase S28 family protein Get druggable targets OG5_130246 All targets in OG5_130246
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi serine carboxypeptidase S28, putative prolylcarboxypeptidase (angiotensinase C) 496 aa 414 aa 24.1 %
Trypanosoma cruzi serine carboxypeptidase S28, putative prolylcarboxypeptidase (angiotensinase C) 491 aa 402 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 24 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 3.9431 1 1
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.2373 0.0599 1
Trypanosoma cruzi ion transport protein, putative 0.2373 0.0599 1
Loa Loa (eye worm) TWK-7 protein 0.2373 0.0599 0.0599
Echinococcus multilocularis potassium channel subfamily K 8 0.2373 0.0599 0.0599
Echinococcus multilocularis calcium activated potassium channel variant 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Schistosoma mansoni twik family of potassium channels-related 3.9431 1 1
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 28 0.2373 0.0599 0.0599
Trypanosoma cruzi hypothetical protein, conserved 0.2373 0.0599 1
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Echinococcus granulosus twik family of potassium channels 0.2373 0.0599 0.0599
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0225 0.0054 0.0054
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2379 0.06 0.9849
Trypanosoma cruzi calcium-activated potassium channel, putative 0.2373 0.0599 1
Loa Loa (eye worm) S-phase kinase-associated protein 1A 0.2373 0.0599 0.0599
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2415 0.0609 1
Echinococcus multilocularis Two pore potassium channel protein sup 9 3.9431 1 1
Echinococcus granulosus Two pore potassium channel protein sup 9 3.9431 1 1
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.2373 0.0599 0.0599
Echinococcus granulosus small conductance calcium activated potassium 0.2373 0.0599 0.0599
Echinococcus granulosus calcium activated potassium channel variant 0.2373 0.0599 0.0599
Echinococcus granulosus potassium channel subfamily K 8 0.2373 0.0599 0.0599
Onchocerca volvulus 0.2373 0.0599 1
Giardia lamblia Hypothetical protein 0.2373 0.0599 1
Leishmania major calcium/potassium channel (CAKC), putative 0.2373 0.0599 0.5
Brugia malayi Serine carboxypeptidase S28 family protein 0.0225 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2379 0.06 0.9849
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Trypanosoma brucei calcium-activated potassium channel, putative 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Onchocerca volvulus 0.2373 0.0599 1
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 17 0.2373 0.0599 0.0599
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0225 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 3.9431 1 1
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Echinococcus multilocularis twik family of potassium channels 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.0049 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Onchocerca volvulus 0.2373 0.0599 1
Loa Loa (eye worm) uncoordinated protein 58 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Toxoplasma gondii ion channel protein 0.2373 0.0599 1
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.0225 0.0054 0.0054
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 3.7058 0.9398 0.9398
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0049 0.0009 0.0009
Trypanosoma cruzi ion transport protein, putative 0.2373 0.0599 1
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 39A 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Plasmodium vivax potassium channel, putative 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.0225 0.0054 0.0054
Echinococcus multilocularis potassium channel subfamily K 0.2373 0.0599 0.0599
Plasmodium falciparum potassium channel 0.2373 0.0599 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 32 0.2373 0.0599 0.0599
Echinococcus granulosus potassium channel subfamily K 8 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Echinococcus granulosus potassium channel subfamily K 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 30. 0.2373 0.0599 0.0599
Mycobacterium ulcerans ion transport protein 0.2373 0.0599 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0009 0.0009
Plasmodium vivax potassium channel, putative 0.2373 0.0599 0.5
Brugia malayi Twik (KCNK-like) family of potasium channels, alpha subunit 40 0.2373 0.0599 0.0599
Schistosoma mansoni hypothetical protein 0.2373 0.0599 0.0599
Brugia malayi Serine protease Z688.6 precursor 0.0049 0.0009 0.0009
Trypanosoma brucei calcium/potassium channel (CAKC), putative 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Echinococcus granulosus TWiK family of potassium channels protein 7 0.2373 0.0599 0.0599
Onchocerca volvulus 0.2373 0.0599 1
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.0225 0.0054 0.0054
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0008 0.0008
Echinococcus multilocularis TWiK family of potassium channels protein 7 0.2373 0.0599 0.0599
Plasmodium falciparum potassium channel 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 5 0.2373 0.0599 0.0599
Brugia malayi Serine protease Z688.6 precursor 0.0049 0.0009 0.0009
Schistosoma mansoni calcium-activated potassium channel 0.2373 0.0599 0.0599
Echinococcus multilocularis potassium channel subfamily K 8 0.2373 0.0599 0.0599
Onchocerca volvulus 0.2373 0.0599 1
Onchocerca volvulus 0.2373 0.0599 1
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.2373 0.0599 1
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.2373 0.0599 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2415 0.0609 1
Onchocerca volvulus 0.2373 0.0599 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0008 0.0008
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 21 0.2373 0.0599 0.0599
Trypanosoma cruzi calcium-activated potassium channel, putative 0.2373 0.0599 1
Leishmania major ion transport protein-like protein 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0007 0.0007
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 35 0.2373 0.0599 0.0599
Echinococcus multilocularis twik family of potassium channels 0.2373 0.0599 0.0599
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0049 0.0009 0.0009
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0049 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 13 0.2373 0.0599 0.0599
Onchocerca volvulus 0.2373 0.0599 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2373 0.0599 0.9824
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 39B 0.2373 0.0599 0.0599
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0008 0.0008
Echinococcus granulosus twik family of potassium channels 0.2373 0.0599 0.0599
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0225 0.0054 0.0054
Loa Loa (eye worm) TWK-28 protein 0.2373 0.0599 0.0599
Brugia malayi hypothetical protein 0.2373 0.0599 0.0599
Schistosoma mansoni calcium-activated potassium channel 0.2373 0.0599 0.0599
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Echinococcus multilocularis small conductance calcium activated potassium 0.2373 0.0599 0.0599
Leishmania major hypothetical protein, conserved 0.2373 0.0599 0.5
Schistosoma mansoni twik family of potassium channels-related 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 7 0.2373 0.0599 0.0599
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog 0.2373 0.0599 0.0599
Brugia malayi hypothetical protein 0.2373 0.0599 0.0599
Leishmania major hypothetical protein, conserved 0.2373 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Schistosoma mansoni hypothetical protein 0.2373 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.2373 0.0599 0.0599
Leishmania major potassium channel subunit-like protein 0.2373 0.0599 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 45 0.2373 0.0599 0.0599
Toxoplasma gondii ion channel protein 0.2373 0.0599 1
Trypanosoma cruzi hypothetical protein, conserved 0.2373 0.0599 1
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 12 0.2373 0.0599 0.0599
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0008 0.0008
Mycobacterium ulcerans transmembrane cation transporter 0.2373 0.0599 0.5
Schistosoma mansoni calcium-activated potassium channel 0.2373 0.0599 0.0599
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0009 0.0009

Activities

Activity type Activity value Assay description Source Reference
AUC/dose (ADMET) = 0.01 uM.hr.Kg/mg Dose normalized AUC in po dosed mouse ChEMBL. 24157366
IC50 (binding) = 4.6 nM Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay ChEMBL. 24157366
IC50 (binding) = 14 nM Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay ChEMBL. 24157366
IC50 (binding) = 1000 nM Inhibition of human ERG ChEMBL. 24157366

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.