Detailed information for compound 372157

Basic information

Technical information
  • TDR Targets ID: 372157
  • Name: 4-[(5S,6R)-3-(3,5-dichlorophenyl)-1-methyl-2, 4-dioxo-8-(quinolin-6-ylmethyl)-1,3,8-triazas piro[4.4]nonan-6-yl]benzonitrile
  • MW: 556.442 | Formula: C30H23Cl2N5O2
  • H donors: 0 H acceptors: 4 LogP: 5.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)[C@@H]1CN(C[C@@]21C(=O)N(C(=O)N2C)c1cc(Cl)cc(c1)Cl)Cc1ccc2c(c1)cccn2
  • InChi: 1S/C30H23Cl2N5O2/c1-35-29(39)37(25-13-23(31)12-24(32)14-25)28(38)30(35)18-36(17-26(30)21-7-4-19(15-33)5-8-21)16-20-6-9-27-22(11-20)3-2-10-34-27/h2-14,26H,16-18H2,1H3/t26-,30+/m0/s1
  • InChiKey: MCNILTQMLDZWKD-FREGXXQWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(5S,6R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-8-(6-quinolylmethyl)-1,3,8-triazaspiro[4.4]nonan-6-yl]benzonitrile
  • 4-[(5S,6R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.4]nonan-6-yl]benzenecarbonitrile
  • 4-[(5S,6R)-3-(3,5-dichlorophenyl)-2,4-diketo-1-methyl-8-(6-quinolylmethyl)-1,3,8-triazaspiro[4.4]nonan-6-yl]benzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 2 (complement component 3 receptor 3 and 4 subunit) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
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
Echinococcus granulosus Niemann Pick C1 protein 0.0149 0.2035 0.3756
Loa Loa (eye worm) hypothetical protein 0.0053 0.0434 0.0631
Loa Loa (eye worm) hypothetical protein 0.0036 0.0156 0.0227
Brugia malayi Cytochrome P450 family protein 0.0063 0.0603 0.0876
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0462 0.5296
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0626 1 1
Loa Loa (eye worm) integrin beta-2 0.0439 0.6881 1
Brugia malayi MAP kinase sur-1 0.0054 0.0462 0.0671
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0626 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1291 0.1876
Brugia malayi CHE-14 protein 0.0045 0.03 0.0436
Schistosoma mansoni hypothetical protein 0.0043 0.0273 0.0324
Loa Loa (eye worm) hypothetical protein 0.0027 0.0007 0.001
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0462 0.035
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0626 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0434 0.0631
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0434 0.0631
Loa Loa (eye worm) CYP4Cod1 0.005 0.0381 0.0554
Giardia lamblia Kinase, STE STE20 0.0079 0.0872 1
Brugia malayi hypothetical protein 0.0069 0.0706 0.1026
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0462 0.5296
Trypanosoma cruzi cytochrome P450, putative 0.005 0.0381 0.4373
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0462 0.0846
Echinococcus multilocularis expressed conserved protein 0.0098 0.1185 0.1916
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0462 0.5296
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0106 0.1317 0.3214
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0079 0.0872 0.1267
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0626 1 1
Echinococcus granulosus dual specificity mitogen activated protein 0.0079 0.0872 0.1238
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0626 1 1
Brugia malayi MH2 domain containing protein 0.0126 0.1659 0.2412
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0462 0.2825
Trypanosoma brucei cytochrome P450, putative 0.005 0.0381 0.2901
Schistosoma mansoni hypothetical protein 0.0043 0.0273 0.0324
Schistosoma mansoni hypothetical protein 0.0043 0.0273 0.0324
Echinococcus multilocularis integrin beta 2 0.0322 0.4919 1
Trichomonas vaginalis STE family protein kinase 0.0079 0.0872 1
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0462 0.035
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.0381 0.0554
Echinococcus multilocularis Niemann Pick C1 protein 0.0149 0.2035 0.3756
Echinococcus granulosus Niemann Pick C1 protein 0.0104 0.1291 0.2144
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0104 0.1291 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0706 0.1026
Brugia malayi Cytochrome P450 family protein 0.005 0.0381 0.0554
Brugia malayi Kelch motif family protein 0.0069 0.0706 0.1026
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0462 0.0671
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0603 0.0876
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0079 0.0872 0.1267
Trichomonas vaginalis STE family protein kinase 0.0079 0.0872 1
Brugia malayi Integrin beta pat-3 precursor 0.0439 0.6881 1
Trichomonas vaginalis STE family protein kinase 0.0079 0.0872 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0462 0.2825
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.03 0.0436
Echinococcus multilocularis dual specificity mitogen activated protein 0.0079 0.0872 0.1238
Schistosoma mansoni hypothetical protein 0.0105 0.1315 0.3206
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0462 0.3513
Schistosoma mansoni integrin beta subunit 0.0253 0.3769 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0462 0.5296
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0462 0.035
Echinococcus granulosus integrin beta 2 0.0322 0.4919 1
Brugia malayi Cytochrome P450 family protein 0.005 0.0381 0.0554
Brugia malayi Niemann-Pick C1 protein precursor 0.0104 0.1291 0.1876
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.0381 0.0554
Loa Loa (eye worm) hypothetical protein 0.0045 0.03 0.0436
Loa Loa (eye worm) hypothetical protein 0.0055 0.0468 0.068
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0079 0.0872 1
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.1659 0.2412
Schistosoma mansoni hypothetical protein 0.0043 0.0273 0.0324
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0156 0.0227
Echinococcus granulosus expressed conserved protein 0.0098 0.1185 0.1916
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0079 0.0872 0.6633
Echinococcus multilocularis protein dispatched 1 0.0051 0.0406 0.0228
Echinococcus multilocularis Niemann Pick C1 protein 0.0104 0.1291 0.2144
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0626 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0434 0.0631
Leishmania major cytochrome p450-like protein 0.005 0.0381 0.4373
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0462 0.035
Schistosoma mansoni patched 1 0.0045 0.03 0.0399
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0462 0.5296
Trypanosoma brucei protein kinase, putative 0.0054 0.0462 0.3513
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0462 0.5296
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0462 0.2825
Trypanosoma brucei RNA helicase, putative 0.0105 0.1315 1
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0079 0.0872 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0462 0.2825
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0626 1 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0069 0.0706 0.1026
Trypanosoma cruzi cytochrome P450, putative 0.005 0.0381 0.4373
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0462 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.1659 0.2412
Schistosoma mansoni protein kinase 0.0079 0.0872 0.1981

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6 nM Inhibition of LFA1-mediated adhesion of T cell to HUVEC ChEMBL. 17125246
IC50 (functional) = 6 nM Inhibition of LFA1-mediated adhesion of T cell to HUVEC ChEMBL. 17125246

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.