Detailed information for compound 1169306

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.714 | Formula: C18H11Cl3N2O5S
  • H donors: 2 H acceptors: 5 LogP: 4.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cnc(c(c1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl)Oc1ccc(cc1)C(=O)O
  • InChi: 1S/C18H11Cl3N2O5S/c19-11-7-16(23-29(26,27)13-5-6-14(20)15(21)8-13)17(22-9-11)28-12-3-1-10(2-4-12)18(24)25/h1-9,23H,(H,24,25)
  • InChiKey: MLYSUAYMCWSVRI-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-C motif) receptor 2 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
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.005 0.1141 0.1141
Trichomonas vaginalis chromobox protein, putative 0.0041 0.09 0.5254
Onchocerca volvulus 0.0038 0.0785 0.165
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.005 0.1141 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.5232 0.5232
Mycobacterium ulcerans hypothetical protein 0.0038 0.0785 0.5
Mycobacterium leprae Probable lipase LipE 0.0038 0.0785 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0785 0.0785
Onchocerca volvulus 0.0038 0.0785 0.165
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0478 0.2789
Brugia malayi MH2 domain containing protein 0.0125 0.3379 0.6458
Mycobacterium ulcerans lipase LipD 0.0038 0.0785 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.0171 0.4758 0.4758
Echinococcus granulosus transient receptor potential ion channel A 0.0098 0.2584 0.2584
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0813 0.1708
Schistosoma mansoni chromobox protein 0.0069 0.1713 0.1713
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0785 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0156 0.0156
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5232 0.5232
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0785 0.0785
Brugia malayi beta-lactamase 0.0038 0.0785 0.15
Echinococcus granulosus transient receptor potential gamma protein 0.0101 0.2684 0.2684
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0785 0.15
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Loa Loa (eye worm) hypothetical protein 0.0052 0.1216 0.2324
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1713 0.3274
Echinococcus granulosus TRP transient receptor potential channel 0.0038 0.0788 0.0788
Loa Loa (eye worm) hypothetical protein 0.003 0.0565 0.108
Loa Loa (eye worm) hypothetical protein 0.0036 0.0725 0.1386
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0785 0.4583
Echinococcus granulosus GPCR family 2 0.0016 0.0156 0.0156
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.5232 0.5232
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0785 0.0785
Brugia malayi beta-lactamase family protein 0.0038 0.0785 0.15
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0813 0.4746
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0785 0.5
Echinococcus granulosus chromobox protein 1 0.0069 0.1713 0.1713
Trichomonas vaginalis chromobox protein, putative 0.0041 0.09 0.5254
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.1662 0.1662
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1216 0.2324
Toxoplasma gondii t-complex protein beta subunit 0.005 0.1141 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0785 0.4583
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0156 0.0156
Brugia malayi chromobox protein homolog 3 0.0038 0.0813 0.1554
Echinococcus multilocularis transient receptor potential ion channel A 0.0098 0.2584 0.2584
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1216 0.2324
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0187 0.5232 1
Onchocerca volvulus 0.0038 0.0785 0.165
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Schistosoma mansoni ceramide glucosyltransferase 0.0171 0.4758 0.4758
Schistosoma mansoni transient receptor potential channel 4 0.0101 0.2684 0.2684
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0785 0.4583
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Echinococcus multilocularis ceramide glucosyltransferase 0.0171 0.4758 0.4758
Loa Loa (eye worm) hypothetical protein 0.0038 0.0788 0.1506
Schistosoma mansoni transient receptor potential channel 0.0067 0.1662 0.1662
Leishmania major T-complex protein 1, beta subunit, putative 0.005 0.1141 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1216 0.2324
Echinococcus multilocularis GPCR, family 2 0.0016 0.0156 0.0156
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0785 0.4583
Loa Loa (eye worm) hypothetical protein 0.0038 0.0813 0.1554
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0297
Plasmodium falciparum T-complex protein 1 subunit beta 0.005 0.1141 1
Schistosoma mansoni chromobox protein 0.0069 0.1713 0.1713
Loa Loa (eye worm) beta-lactamase 0.0038 0.0785 0.15
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.09 0.1892
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1713 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0785 0.0785
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Schistosoma mansoni transient receptor potential channel 0.0101 0.2684 0.2684
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Giardia lamblia Ceramide glucosyltransferase 0.0077 0.1974 1
Schistosoma mansoni hypothetical protein 0.0036 0.0725 0.0725
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0813 0.4746
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0156 0.0297
Loa Loa (eye worm) hypothetical protein 0.0034 0.0687 0.1313
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.005 0.1141 0.1141
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0038 0.0788 0.0788
Trichomonas vaginalis chaperonin, putative 0.005 0.1141 0.6663
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.005 0.1141 0.1141
Brugia malayi T-complex protein 1, beta subunit 0.005 0.1141 0.2181
Loa Loa (eye worm) T-complex protein 1 0.005 0.1141 0.2181
Onchocerca volvulus 0.003 0.0565 0.1187
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0156 0.0156
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0187 0.5232 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0156 0.0156
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Echinococcus multilocularis chromobox protein 1 0.0069 0.1713 0.1713
Brugia malayi hypothetical protein 0.0149 0.4106 0.7849
Loa Loa (eye worm) hypothetical protein 0.0149 0.4106 0.7849
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.005 0.1141 1
Echinococcus granulosus chromobox protein 1 0.0069 0.1713 0.1713
Echinococcus multilocularis geminin 0.0347 1 1
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.005 0.1141 0.6663
Loa Loa (eye worm) ceramide glucosyltransferase 0.0171 0.4758 0.9094
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.1662 0.1662
Brugia malayi T-complex protein 1, beta subunit 0.005 0.1141 0.2181
Schistosoma mansoni transient receptor potential channel 0.0067 0.1662 0.1662
Onchocerca volvulus 0.0149 0.4106 0.8631
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.005 0.1141 1
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0171 0.4758 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.5232 0.5232
Loa Loa (eye worm) hypothetical protein 0.0101 0.2684 0.5131
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0156 0.0297
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.1662 0.1662
Brugia malayi Transient-receptor-potential like protein 0.0038 0.0788 0.1506
Brugia malayi Ceramide glucosyltransferase 0.0171 0.4758 0.9094
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0785 0.6877
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0478 0.2789
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0785 0.4583
Mycobacterium ulcerans beta-lactamase 0.0038 0.0785 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.3379 0.6458
Loa Loa (eye worm) hypothetical protein 0.0064 0.1561 0.2984
Echinococcus granulosus ceramide glucosyltransferase 0.0171 0.4758 0.4758
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5232 0.5232
Brugia malayi beta-lactamase family protein 0.0038 0.0785 0.15
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0156 0.0297
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0725 0.1386
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.005 0.1141 0.1141
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.6821 1
Schistosoma mansoni hypothetical protein 0.0347 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5232 0.5232
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1713 1
Brugia malayi Heterochromatin protein 1 0.0069 0.1713 0.3274
Toxoplasma gondii ABC1 family protein 0.0038 0.0785 0.6877
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.3379 0.6458
Schistosoma mansoni hypothetical protein 0.0347 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0785 0.15
Echinococcus multilocularis transient receptor potential gamma protein 0.0101 0.2684 0.2684
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.005 0.1141 0.1141
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.005 0.1141 1
Trichomonas vaginalis esterase, putative 0.0038 0.0785 0.4583
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0785 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.1662 0.1662
Echinococcus multilocularis chromobox protein 1 0.0069 0.1713 0.1713
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.5232 0.5232

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 8.5 Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs ChEMBL. 20627722

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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