Detailed information for compound 1047617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.273 | Formula: C16H15Cl2FN2S
  • H donors: 2 H acceptors: 0 LogP: 5.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](NC(=S)Nc1ccc(c(c1)Cl)F)Cc1ccc(cc1)Cl
  • InChi: 1S/C16H15Cl2FN2S/c1-10(8-11-2-4-12(17)5-3-11)20-16(22)21-13-6-7-15(19)14(18)9-13/h2-7,9-10H,8H2,1H3,(H2,20,21,22)/t10-/m1/s1
  • InChiKey: JTABXAKQNGPJKS-SNVBAGLBSA-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
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0287 0.2454
Mycobacterium ulcerans 6-phosphofructokinase 0.0113 0.1169 0.2841
Brugia malayi hypothetical protein 0.0017 0.0006 0.0011
Brugia malayi hypothetical protein 0.0026 0.0118 0.0221
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.0632 0.0745
Schistosoma mansoni intermediate filament proteins 0.0031 0.0172 0.0203
Schistosoma mansoni hypothetical protein 0.0037 0.0254 0.0299
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0172 0.032
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.0632 0.1176
Schistosoma mansoni thyroid hormone receptor 0.0149 0.1608 0.1896
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0118 0.1013
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0287 0.2454
Schistosoma mansoni thyroid hormone receptor 0.0149 0.1608 0.1896
Loa Loa (eye worm) hypothetical protein 0.046 0.5372 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.1169 0.1378
Echinococcus granulosus intermediate filament protein 0.0031 0.0172 0.0203
Trypanosoma brucei DNA polymerase eta, putative 0.0067 0.0607 0.5196
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0287 0.2454
Giardia lamblia DINP protein human, muc B family 0.004 0.0287 1
Echinococcus multilocularis neuropeptide s receptor 0.0483 0.5647 0.5647
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.1169 1
Brugia malayi 6-phosphofructokinase 0.0113 0.1169 0.2175
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.1169 0.2175
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0287 0.2454
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.1169 0.2175
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0113 0.1169 0.3446
Echinococcus multilocularis microtubule associated protein 2 0.0717 0.848 0.848
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.0287 0.0846
Echinococcus multilocularis 6 phosphofructokinase 0.0113 0.1169 0.1168
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0118 0.0349
Echinococcus granulosus dna polymerase eta 0.0067 0.0607 0.0716
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0254 0.0299
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0118 0.0349
Brugia malayi ImpB/MucB/SamB family protein 0.0067 0.0607 0.113
Echinococcus multilocularis neuropeptide receptor A26 0.0483 0.5647 0.5647
Schistosoma mansoni microtubule-associated protein tau 0.0717 0.848 1
Onchocerca volvulus 0.046 0.5372 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0296 0.339 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.0287 0.2454
Loa Loa (eye worm) hypothetical protein 0.046 0.5372 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0172 0.032
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0254 0.0254
Echinococcus granulosus lamin 0.0031 0.0172 0.0203
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0118 0.1013
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.023 0.0428
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0428 0.0798
Trypanosoma brucei unspecified product 0.004 0.0287 0.2454
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.1169 1
Schistosoma mansoni hypothetical protein 0.0035 0.023 0.0271
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0287 0.0534
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Entamoeba histolytica hypothetical protein 0.0037 0.0254 0.0833
Loa Loa (eye worm) phosphofructokinase 0.0113 0.1169 0.2175
Entamoeba histolytica hypothetical protein 0.0037 0.0254 0.0833
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0287 0.2454
Echinococcus granulosus 6 phosphofructokinase 0.0113 0.1169 0.1378
Echinococcus multilocularis thyroid hormone receptor alpha 0.0149 0.1608 0.1608
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0118 0.4344
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0113 0.1169 0.3099
Schistosoma mansoni hypothetical protein 0.0138 0.1474 0.1738
Loa Loa (eye worm) hypothetical protein 0.0052 0.0428 0.0798
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.0632 0.0745
Schistosoma mansoni lozenge 0.0058 0.05 0.059
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0138 0.1474 0.1738
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0138 0.1474 0.1474
Leishmania major ATP-dependent phosphofructokinase 0.0113 0.1169 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0171 0.0503
Loa Loa (eye worm) runx1 0.0058 0.05 0.0931
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.1169 1
Echinococcus granulosus microtubule associated protein 2 0.0717 0.848 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0118 0.0349
Loa Loa (eye worm) hypothetical protein 0.0067 0.0607 0.113
Toxoplasma gondii phosphofructokinase PFKII 0.003 0.0171 0.6265
Leishmania major hypothetical protein, conserved 0.0026 0.0118 0.1013
Echinococcus granulosus neuropeptide receptor A26 0.0483 0.5647 0.6659
Schistosoma mansoni lamin 0.0031 0.0172 0.0203
Loa Loa (eye worm) hypothetical protein 0.0031 0.0172 0.032
Schistosoma mansoni DNA polymerase eta 0.0067 0.0607 0.0716
Echinococcus multilocularis dna polymerase eta 0.0067 0.0607 0.0607
Leishmania major DNA polymerase eta, putative 0.0067 0.0607 0.5196
Echinococcus multilocularis Protein lozenge 0.0058 0.05 0.05
Echinococcus multilocularis lamin dm0 0.0031 0.0172 0.0172
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0171 0.0503
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0632 0.5405
Echinococcus granulosus neuropeptide s receptor 0.0483 0.5647 0.6659
Leishmania major DNA polymerase kappa, putative 0.004 0.0287 0.2454
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0287 0.0338
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0296 0.339 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0069 0.0632 0.4619
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0428 0.0798
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.0632 0.5405
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0282 0.0282
Toxoplasma gondii 6-phosphofructokinase 0.003 0.0171 0.6265
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.0287 0.0846
Trypanosoma brucei unspecified product 0.0028 0.0136 0.1165
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.1169 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0165 0.0308
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.1169 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.0287 0.1164
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0136 0.1165
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Echinococcus granulosus transcription factor Dp 1 0.004 0.0282 0.0332
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.1169 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0118 0.0221
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.0287 0.0338
Echinococcus granulosus dna polymerase kappa 0.004 0.0287 0.0338
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0171 0.0503
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Brugia malayi intermediate filament protein 0.0031 0.0172 0.032
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0171 0.0503
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0428 0.0798
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0632 0.5405
Toxoplasma gondii phosphofructokinase domain-containing protein 0.003 0.0171 0.6265
Brugia malayi 6-phosphofructokinase 0.0113 0.1169 0.2175
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0273 0.2331
Echinococcus multilocularis lamin 0.0031 0.0172 0.0172
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0296 0.339 1
Entamoeba histolytica hypothetical protein 0.0037 0.0254 0.0833
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.0632 0.1176
Echinococcus multilocularis dna polymerase kappa 0.004 0.0287 0.0287
Schistosoma mansoni lamin 0.0031 0.0172 0.0203
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.1169 1
Treponema pallidum hypothetical protein 0.0296 0.339 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.0287 0.0287
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.1169 0.1378
Brugia malayi hypothetical protein 0.0037 0.0254 0.0473
Trypanosoma cruzi DNA polymerase eta, putative 0.0067 0.0607 0.5196
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.0287 0.0338
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0296 0.339 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0287 0.2454
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0171 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0273 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.0632 0.0632
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0136 0.1165
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0118 0.1013
Loa Loa (eye worm) hypothetical protein 0.0035 0.023 0.0428
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0287 0.2454
Echinococcus granulosus lamin dm0 0.0031 0.0172 0.0203
Brugia malayi hypothetical protein 0.046 0.5372 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0254 0.0299
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.0287 0.0534
Brugia malayi phosphofructokinase 0.0113 0.1169 0.2175
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0136 0.1165
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0632 0.5405
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.0287 0.1164
Leishmania major DNA polymerase eta, putative 0.0039 0.0273 0.2331
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.1169 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0171 0.5
Echinococcus multilocularis musashi 0.0031 0.0172 0.0172
Trypanosoma brucei unspecified product 0.0028 0.0136 0.1165
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.0287 0.1164
Entamoeba histolytica hypothetical protein 0.0037 0.0254 0.0833
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.1169 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0287 0.2454
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0172 0.032
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0296 0.339 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.4 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 19128861
IC50 (functional) = 16.27 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 19128861
IC50 (functional) = 42.99 uM Cytotoxicity against human HeLa cells after 24 hrs by MTT assay ChEMBL. 19128861

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19128861

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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