Detailed information for compound 1049253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.289 | Formula: C18H15Cl2NOS
  • H donors: 1 H acceptors: 1 LogP: 5.15 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)NC(=C(C(S2)c1ccccc1Cl)C(=O)C)C
  • InChi: 1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(13-5-3-4-6-14(13)20)23-16-8-7-12(19)9-15(16)21-10/h3-9,18,21H,1-2H3
  • InChiKey: ZZUXLHDXWMUKBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 poly (ADP ribose) polymerase 1 0.03 0.3439 0.3439
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0943 0.3764
Echinococcus multilocularis beta LACTamase domain containing family member 0.007 0.0315 0.0315
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0573 0.1177
Loa Loa (eye worm) hypothetical protein 0.007 0.0315 0.1259
Brugia malayi beta-lactamase family protein 0.007 0.0315 0.0917
Mycobacterium leprae Probable lipase LipE 0.007 0.0315 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0102 0.0755 0.0755
Loa Loa (eye worm) hypothetical protein 0.007 0.0315 0.1259
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0231 0.2505 0.7283
Mycobacterium leprae conserved hypothetical protein 0.007 0.0315 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0102 0.0755 0.2195
Echinococcus granulosus poly (ADP ribose) polymerase 0.0065 0.0257 0.0528
Loa Loa (eye worm) hypothetical protein 0.0199 0.2077 0.8294
Loa Loa (eye worm) hypothetical protein 0.007 0.0315 0.1259
Mycobacterium ulcerans lipase LipD 0.007 0.0315 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0573 0.1666
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.0573 0.1666
Schistosoma mansoni poly [ADP-ribose] polymerase 0.02 0.2082 0.6053
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.0729 0.2121
Schistosoma mansoni poly [ADP-ribose] polymerase 0.03 0.3439 1
Brugia malayi MH2 domain containing protein 0.0116 0.0943 0.2741
Trichomonas vaginalis penicillin-binding protein, putative 0.007 0.0315 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0102 0.0755 0.2195
Leishmania major hypothetical protein, conserved 0.007 0.0315 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0096 0.068 0.068
Echinococcus granulosus poly ADP ribose polymerase 1 0.03 0.3439 0.7064
Brugia malayi WGR domain containing protein 0.0231 0.2505 0.7283
Echinococcus granulosus FTZ F1 alpha 0.0405 0.4868 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0943 0.3764
Echinococcus granulosus beta LACTamase domain containing family member 0.007 0.0315 0.0648
Loa Loa (eye worm) hypothetical protein 0.0102 0.0755 0.3015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0573 0.1666
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0573 0.0573
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.0315 0.5
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0231 0.2505 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0102 0.0755 0.1551
Loa Loa (eye worm) hypothetical protein 0.01 0.0729 0.2912
Echinococcus multilocularis FTZ F1 alpha 0.0102 0.0755 0.0755
Onchocerca volvulus 0.007 0.0315 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.007 0.0315 0.0917
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0146 0.1358 0.3948
Loa Loa (eye worm) hypothetical protein 0.007 0.0315 0.1259
Loa Loa (eye worm) hypothetical protein 0.007 0.0315 0.1259
Schistosoma mansoni hypothetical protein 0.01 0.0729 0.2121
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.007 0.0315 0.1259
Mycobacterium ulcerans esterase/lipase LipP 0.007 0.0315 0.5
Brugia malayi WGR domain containing protein 0.03 0.3439 1
Brugia malayi beta-lactamase 0.007 0.0315 0.0917
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0444 0.5401 1
Mycobacterium ulcerans hypothetical protein 0.007 0.0315 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0315 0.1259
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.007 0.0315 0.0917
Loa Loa (eye worm) beta-lactamase 0.007 0.0315 0.1259
Echinococcus granulosus poly adp ribose polymerase 2 0.0231 0.2505 0.5145
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.0315 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.007 0.0315 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.007 0.0315 0.0917
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0102 0.0755 0.2195
Echinococcus granulosus poly (ADP ribose) polymerase 0.0065 0.0257 0.0528
Loa Loa (eye worm) hypothetical protein 0.0146 0.1358 0.5421
Trichomonas vaginalis esterase, putative 0.007 0.0315 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0146 0.1358 0.5421
Echinococcus granulosus poly (ADP ribose) polymerase 0.0065 0.0257 0.0528
Onchocerca volvulus 0.007 0.0315 0.5
Echinococcus granulosus WGR domain containing protein 0.0131 0.1143 0.2348
Loa Loa (eye worm) hypothetical protein 0.0231 0.2505 1
Onchocerca volvulus 0.007 0.0315 0.5
Plasmodium vivax hypothetical protein, conserved 0.007 0.0315 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.007 0.0315 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0573 0.0573
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.03 0.3439 1
Brugia malayi beta-lactamase family protein 0.007 0.0315 0.0917
Schistosoma mansoni hypothetical protein 0.0082 0.0481 0.1397
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0166 0.1619 0.6464
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0231 0.2505 1
Echinococcus granulosus poly (ADP ribose) polymerase 0.0131 0.1143 0.2348
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0306 0.352 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0146 0.1358 0.3948
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0573 0.1666
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.0315 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0231 0.2505 0.2505
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.0573 0.2288
Mycobacterium ulcerans beta-lactamase 0.007 0.0315 0.5
Trypanosoma brucei poly(adp-ribose) polymerase 0.0231 0.2505 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0573 0.1177

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) Antibacterial activity against Escherichia coli ATCC 44752 at 50 ug/disk after 24 hrs by disk diffusion method ChEMBL. 19144450
IZ (functional) Antibacterial activity against Escherichia coli ATCC 44752 at 100 ug/disk after 24 hrs by disk diffusion method ChEMBL. 19144450
IZ (functional) Antibacterial activity against Escherichia coli ATCC 44752 at 200 ug/disk after 24 hrs by disk diffusion method ChEMBL. 19144450
IZ (functional) = 10 mm Antifungal activity against Candida albicans ATCC 10231 at 50 ug/disk after 24 hrs by disk diffusion method ChEMBL. 19144450
IZ (functional) = 12 mm Antifungal activity against Candida albicans ATCC 10231 at 100 ug/disk after 24 hrs by disk diffusion method ChEMBL. 19144450
IZ (functional) = 15 mm Antifungal activity against Candida albicans ATCC 10231 at 200 ug/disk after 24 hrs by disk diffusion method ChEMBL. 19144450

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

No literature references available for this target.

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