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
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.6821 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1713 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0187 0.5232 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Schistosoma mansoni transient receptor potential channel 0.0067 0.1662 0.1662
Brugia malayi beta-lactamase family protein 0.0038 0.0785 0.15
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Onchocerca volvulus 0.0149 0.4106 0.8631
Mycobacterium leprae Probable lipase LipE 0.0038 0.0785 0.5
Echinococcus multilocularis geminin 0.0347 1 1
Trichomonas vaginalis chaperonin, putative 0.005 0.1141 0.6663
Loa Loa (eye worm) hypothetical protein 0.0034 0.0687 0.1313
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.005 0.1141 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0156 0.0297
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0156 0.0156
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0813 0.1708
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.005 0.1141 0.1141
Loa Loa (eye worm) hypothetical protein 0.0036 0.0725 0.1386
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1216 0.2324
Onchocerca volvulus 0.0038 0.0785 0.165
Schistosoma mansoni hypothetical protein 0.0036 0.0725 0.0725
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0156 0.0297
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.005 0.1141 0.1141
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Echinococcus granulosus ceramide glucosyltransferase 0.0171 0.4758 0.4758
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0038 0.0788 0.0788
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0785 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.1662 0.1662
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0785 0.4583
Echinococcus multilocularis chromobox protein 1 0.0069 0.1713 0.1713
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0785 0.0785
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.3379 0.6458
Brugia malayi MH2 domain containing protein 0.0125 0.3379 0.6458
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1216 0.2324
Mycobacterium ulcerans hypothetical protein 0.0038 0.0785 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1713 0.3274
Brugia malayi chromobox protein homolog 3 0.0038 0.0813 0.1554
Brugia malayi hypothetical protein 0.0149 0.4106 0.7849
Loa Loa (eye worm) hypothetical protein 0.0038 0.0788 0.1506
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.5232 0.5232
Loa Loa (eye worm) T-complex protein 1 0.005 0.1141 0.2181
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.005 0.1141 0.6663
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1713 1
Giardia lamblia Ceramide glucosyltransferase 0.0077 0.1974 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0785 0.4583
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.5232 0.5232
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0785 0.4583
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0785 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5232 0.5232
Loa Loa (eye worm) hypothetical protein 0.0149 0.4106 0.7849
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.005 0.1141 0.1141
Echinococcus granulosus GPCR family 2 0.0016 0.0156 0.0156
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.1662 0.1662
Plasmodium falciparum T-complex protein 1 subunit beta 0.005 0.1141 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0478 0.2789
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.3379 0.6458
Schistosoma mansoni ceramide glucosyltransferase 0.0171 0.4758 0.4758
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0813 0.4746
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 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
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0478 0.2789
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0785 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0813 0.4746
Leishmania major T-complex protein 1, beta subunit, putative 0.005 0.1141 1
Loa Loa (eye worm) beta-lactamase 0.0038 0.0785 0.15
Brugia malayi beta-lactamase 0.0038 0.0785 0.15
Trichomonas vaginalis esterase, putative 0.0038 0.0785 0.4583
Toxoplasma gondii t-complex protein beta subunit 0.005 0.1141 1
Schistosoma mansoni transient receptor potential channel 0.0101 0.2684 0.2684
Brugia malayi Ceramide glucosyltransferase 0.0171 0.4758 0.9094
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0785 0.15
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0187 0.5232 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0098 0.2584 0.2584
Loa Loa (eye worm) hypothetical protein 0.0052 0.1216 0.2324
Schistosoma mansoni hypothetical protein 0.0016 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Mycobacterium ulcerans beta-lactamase 0.0038 0.0785 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.0038 0.0788 0.0788
Trichomonas vaginalis chromobox protein, putative 0.0041 0.09 0.5254
Schistosoma mansoni ceramide glucosyltransferase 0.0171 0.4758 0.4758
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0156 0.0297
Loa Loa (eye worm) hypothetical protein 0.0064 0.1561 0.2984
Schistosoma mansoni chromobox protein 0.0069 0.1713 0.1713
Brugia malayi T-complex protein 1, beta subunit 0.005 0.1141 0.2181
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0785 0.6877
Loa Loa (eye worm) hypothetical protein 0.003 0.0565 0.108
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.09 0.1892
Schistosoma mansoni transient receptor potential channel 4 0.0101 0.2684 0.2684
Toxoplasma gondii ABC1 family protein 0.0038 0.0785 0.6877
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.1662 0.1662
Onchocerca volvulus 0.0038 0.0785 0.165
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0785 0.4583
Schistosoma mansoni chromobox protein 0.0069 0.1713 0.1713
Brugia malayi Transient-receptor-potential like protein 0.0038 0.0788 0.1506
Brugia malayi Heterochromatin protein 1 0.0069 0.1713 0.3274
Loa Loa (eye worm) hypothetical protein 0.0038 0.0813 0.1554
Brugia malayi T-complex protein 1, beta subunit 0.005 0.1141 0.2181
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.005 0.1141 0.1141
Echinococcus multilocularis ceramide glucosyltransferase 0.0171 0.4758 0.4758
Onchocerca volvulus 0.0038 0.0785 0.165
Trichomonas vaginalis chromobox protein, putative 0.0041 0.09 0.5254
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.5232 0.5232
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.005 0.1141 1
Onchocerca volvulus 0.003 0.0565 0.1187
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.005 0.1141 0.1141
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.1662 0.1662
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5232 0.5232
Loa Loa (eye worm) hypothetical protein 0.0101 0.2684 0.5131
Brugia malayi beta-lactamase family protein 0.0038 0.0785 0.15
Echinococcus granulosus transient receptor potential ion channel A 0.0098 0.2584 0.2584
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0785 0.0785
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0156 0.0156
Echinococcus multilocularis chromobox protein 1 0.0069 0.1713 0.1713
Schistosoma mansoni hypothetical protein 0.0347 1 1
Echinococcus granulosus chromobox protein 1 0.0069 0.1713 0.1713
Loa Loa (eye worm) hypothetical protein 0.0038 0.0785 0.15
Echinococcus multilocularis GPCR, family 2 0.0016 0.0156 0.0156
Echinococcus multilocularis transient receptor potential gamma protein 0.0101 0.2684 0.2684
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.005 0.1141 1
Echinococcus granulosus transient receptor potential gamma protein 0.0101 0.2684 0.2684
Loa Loa (eye worm) ceramide glucosyltransferase 0.0171 0.4758 0.9094
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0785 0.0785
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.005 0.1141 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0785 0.0785
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0785 0.15
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0297
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0725 0.1386
Echinococcus granulosus chromobox protein 1 0.0069 0.1713 0.1713
Mycobacterium ulcerans lipase LipD 0.0038 0.0785 0.5
Schistosoma mansoni transient receptor potential channel 0.0067 0.1662 0.1662
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0785 0.4583
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0171 0.4758 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.5232 0.5232
Schistosoma mansoni hypothetical protein 0.0347 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1216 0.2324

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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