Detailed information for compound 1589706

Basic information

Technical information
  • TDR Targets ID: 1589706
  • Name: (E)-2,3-dichloro-4-[(3-chloro-2-methylphenyl) amino]-4-oxobut-2-enoic acid
  • MW: 308.545 | Formula: C11H8Cl3NO3
  • H donors: 2 H acceptors: 3 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1c(NC(=O)/C(=C(/C(=O)O)\Cl)/Cl)cccc1Cl
  • InChi: 1S/C11H8Cl3NO3/c1-5-6(12)3-2-4-7(5)15-10(16)8(13)9(14)11(17)18/h2-4H,1H3,(H,15,16)(H,17,18)/b9-8+
  • InChiKey: WVGBXGFPZAZJEF-CMDGGOBGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,3-dichloro-4-[(3-chloro-2-methylphenyl)amino]-4-oxobut-2-enoic acid
  • 2,3-dichloro-4-[(3-chloro-2-methyl-phenyl)amino]-4-oxo-but-2-enoic acid
  • (E)-2,3-dichloro-4-[(3-chloro-2-methyl-phenyl)amino]-4-oxo-but-2-enoic acid
  • 2,3-dichloro-4-[(3-chloro-2-methyl-phenyl)amino]-4-keto-but-2-enoic acid
  • (E)-2,3-dichloro-4-[(3-chloro-2-methyl-phenyl)amino]-4-keto-but-2-enoic acid
  • NCI60_006514
  • 2,3-Dichloro-4-(3-chloro-2-methylanilino)-4-oxo-2-butenoic acid
  • AIDS-131151
  • AIDS131151
  • NSC622344

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 Immunoglobulin 0.0262 0.0491 0.07
Echinococcus multilocularis neuroglian 0.006 0.0035 0.0047
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0246 0.0456 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0664 0.1401 0.396
Brugia malayi serine/threonine kinase 12 0.0664 0.1401 0.396
Echinococcus granulosus tyrosine protein kinase otk 0.0056 0.0026 0.0034
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.3128 0.6978 1
Echinococcus multilocularis peroxidasin 0.0057 0.0027 0.0035
Toxoplasma gondii aurora kinase 0.0664 0.1401 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0026 0.0075
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0246 0.0456 0.5
Plasmodium falciparum serine/threonine protein kinase, putative 0.0664 0.1401 0.5
Schistosoma mansoni neuroglian 0.006 0.0035 0.0033
Echinococcus granulosus peroxidasin 0.0057 0.0027 0.0035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0026 0.0075
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0664 0.1401 0.2005
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.006 0.0035 0.0047
Loa Loa (eye worm) hypothetical protein 0.0056 0.0026 0.0075
Loa Loa (eye worm) hypothetical protein 0.006 0.0035 0.0099
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0246 0.0456 0.5
Echinococcus multilocularis Immunoglobulin 0.0262 0.0491 0.07
Loa Loa (eye worm) TK/ROR protein kinase 0.0054 0.0021 0.0059
Loa Loa (eye worm) hypothetical protein 0.029 0.0555 0.1568
Schistosoma mansoni vesicular amine transporter 0.0262 0.0491 0.0488
Loa Loa (eye worm) hypothetical protein 0.0318 0.0618 0.1747
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0959 0.2069 0.5848
Loa Loa (eye worm) hypothetical protein 0.0056 0.0026 0.0075
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0246 0.0456 0.5
Leishmania major cytochrome p450-like protein 0.0401 0.0807 0.1404
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0056 0.0026 0.0024
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0246 0.0456 0.5
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0664 0.1401 0.2005
Echinococcus granulosus roundabout 2 0.006 0.0035 0.0047
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0132 0.0197 0.028
Loa Loa (eye worm) hypothetical protein 0.0057 0.0027 0.0076
Brugia malayi Cytochrome P450 family protein 0.0401 0.0807 0.2279
Loa Loa (eye worm) hypothetical protein 0.0056 0.0026 0.0075
Brugia malayi Immunoglobulin I-set domain containing protein 0.1608 0.3538 1
Brugia malayi serine/threonine-protein kinase plk-2 0.1349 0.2952 0.8343
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Echinococcus granulosus Immunoglobulin 0.0262 0.0491 0.07
Echinococcus granulosus lachesin 0.0056 0.0026 0.0034
Giardia lamblia Kinase, PLK 0.1349 0.2952 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.0499 0.1411
Echinococcus multilocularis aurora kinase A 0.0664 0.1401 0.2005
Loa Loa (eye worm) hypothetical protein 0.0056 0.0026 0.0075
Brugia malayi Peroxidasin 0.0057 0.0027 0.0076
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0246 0.0456 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0246 0.0456 0.5
Loa Loa (eye worm) hypothetical protein 0.0265 0.0499 0.1411
Brugia malayi Cytochrome P450 family protein 0.0246 0.0456 0.1289
Schistosoma mansoni roundabout 0.0056 0.0026 0.0024
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.006 0.0035 0.0047
Brugia malayi Immunoglobulin I-set domain containing protein 0.016 0.0261 0.0737
Loa Loa (eye worm) cytochrome P450 family protein 0.0401 0.0807 0.2279
Echinococcus granulosus hemicentin 1 0.0056 0.0026 0.0034
Trypanosoma cruzi polo-like protein kinase, putative 0.1349 0.2952 1
Echinococcus multilocularis hemicentin 1 0.0056 0.0026 0.0034
Schistosoma mansoni serine/threonine protein kinase 0.0664 0.1401 0.1399
Schistosoma mansoni septate junction protein 0.0056 0.0026 0.0024
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0401 0.0807 1
Trypanosoma brucei aurora B kinase 0.0664 0.1401 0.3786
Schistosoma mansoni cell adhesion molecule 0.006 0.0035 0.0033
Echinococcus multilocularis neuroglian 0.029 0.0554 0.0791
Brugia malayi protein unc-22 0.0046 0.0002 0.0007
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0246 0.0456 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0262 0.0491 0.0488
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0664 0.1401 0.5
Loa Loa (eye worm) AUR protein kinase 0.0664 0.1401 0.396
Loa Loa (eye worm) CYP4Cod1 0.0401 0.0807 0.2279
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0246 0.0456 0.5
Mycobacterium leprae putative cytochrome p450 0.0246 0.0456 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0074 0.0067 0.0189
Loa Loa (eye worm) AUR protein kinase 0.0664 0.1401 0.396
Loa Loa (eye worm) hypothetical protein 0.0262 0.0491 0.1388
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0246 0.0456 0.5
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0246 0.0456 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0265 0.0499 0.1411
Loa Loa (eye worm) hypothetical protein 0.0318 0.0618 0.1747
Echinococcus granulosus defective proboscis extension response 0.0262 0.0491 0.07
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0054 0.0021 0.0027
Schistosoma mansoni nephrin 0.0293 0.0563 0.056
Loa Loa (eye worm) hypothetical protein 0.0265 0.0499 0.1411
Schistosoma mansoni tyrosine kinase 0.0082 0.0085 0.0083
Echinococcus granulosus neuroglian 0.006 0.0035 0.0047
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.1349 0.2952 0.8343
Echinococcus granulosus neuroglian 0.029 0.0554 0.0791
Echinococcus granulosus contactin 0.006 0.0035 0.0047
Schistosoma mansoni titin 0.0056 0.0026 0.0024
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.1349 0.2952 0.4229
Echinococcus multilocularis lachesin 0.0056 0.0026 0.0034
Brugia malayi Immunoglobulin I-set domain containing protein 0.0046 0.0002 0.0007
Loa Loa (eye worm) AUR protein kinase 0.0664 0.1401 0.396
Echinococcus granulosus serine:threonine protein kinase PLK1 0.1349 0.2952 0.4229
Loa Loa (eye worm) hypothetical protein 0.0056 0.0026 0.0075
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0056 0.0026 0.0034
Schistosoma mansoni cytochrome P450 0.0246 0.0456 0.0454
Echinococcus granulosus aurora kinase A 0.0664 0.1401 0.2005
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.029 0.0555 0.0792
Echinococcus multilocularis tyrosine protein kinase otk 0.0056 0.0026 0.0034
Echinococcus granulosus roundabout 2 0.0322 0.0627 0.0895
Trypanosoma brucei polo-like protein kinase 0.1349 0.2952 1
Loa Loa (eye worm) CAMK protein kinase 0.0046 0.0002 0.0007
Mycobacterium leprae Conserved hypothetical protein 0.0246 0.0456 0.5
Schistosoma mansoni protein kinase 0.0664 0.1401 0.1399
Echinococcus granulosus twitchin 0.0304 0.0586 0.0836
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0026 0.0075
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0246 0.0456 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.1349 0.2952 1
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0132 0.0197 0.028
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0026 0.0075
Brugia malayi Cytochrome P450 family protein 0.0401 0.0807 0.2279
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.006 0.0035 0.0047
Onchocerca volvulus Tyrosine kinase homolog 0.1346 0.2946 0.9978
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Brugia malayi Fibronectin type III domain containing protein 0.0265 0.0499 0.1411
Echinococcus multilocularis hemicentin 1 0.0056 0.0026 0.0034
Echinococcus multilocularis contactin neuroglian septate junction protein 0.006 0.0035 0.0047
Schistosoma mansoni cell adhesion molecule 0.0056 0.0026 0.0024
Brugia malayi Immunoglobulin I-set domain containing protein 0.006 0.0035 0.0099
Schistosoma mansoni septate junction protein 0.0056 0.0026 0.0024
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0246 0.0456 0.5
Brugia malayi cytochrome P450 0.0246 0.0456 0.1289
Brugia malayi hypothetical protein 0.0265 0.0499 0.1411
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0246 0.0456 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0246 0.0456 0.065
Echinococcus multilocularis 0.0246 0.0456 0.065
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0056 0.0026 0.0075
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0056 0.0026 0.0081
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0056 0.0026 0.0075
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.006 0.0035 0.0033
Brugia malayi Immunoglobulin I-set domain containing protein 0.006 0.0035 0.0099
Onchocerca volvulus Serine\/threonine kinase homolog 0.1349 0.2952 1
Schistosoma mansoni hypothetical protein 0.0246 0.0456 0.0454
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0262 0.0491 0.07
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.1349 0.2952 1
Trypanosoma cruzi cytochrome P450, putative 0.0401 0.0807 0.1404
Loa Loa (eye worm) hypothetical protein 0.0155 0.0249 0.0704
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0246 0.0456 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1608 0.3538 1
Leishmania major protein kinase, putative 0.0664 0.1401 0.3786
Loa Loa (eye worm) hypothetical protein 0.0056 0.0026 0.0075
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.006 0.0035 0.0047
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.3128 0.6978 1
Brugia malayi hypothetical protein 0.034 0.0669 0.189
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0046 0.0002 0.0007
Schistosoma mansoni serine/threonine protein kinase 0.1349 0.2952 0.295
Brugia malayi Prion-like- 0.0056 0.0026 0.0075
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0246 0.0456 0.5
Schistosoma mansoni nephrin 0.006 0.0035 0.0033
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0026 0.0075
Echinococcus multilocularis roundabout 2 0.006 0.0035 0.0047
Schistosoma mansoni cell adhesion molecule 0.0294 0.0564 0.0561
Loa Loa (eye worm) TK protein kinase 0.016 0.0261 0.0737
Echinococcus granulosus fibroblast growth factor receptor 4 0.0132 0.0197 0.028
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0026 0.0075
Schistosoma mansoni tyrosine kinase 0.0132 0.0197 0.0195
Echinococcus multilocularis roundabout 2 0.006 0.0035 0.0047
Echinococcus multilocularis roundabout 2 0.0322 0.0627 0.0895
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0246 0.0456 0.5
Schistosoma mansoni cell adhesion molecule 0.006 0.0035 0.0033
Loa Loa (eye worm) hypothetical protein 0.034 0.0669 0.189
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.006 0.0035 0.0099
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0246 0.0456 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0401 0.0807 0.2279
Brugia malayi Immunoglobulin I-set domain containing protein 0.006 0.0035 0.0099
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0132 0.0197 0.028
Brugia malayi serine/threonine protein kinase 6 0.0664 0.1401 0.396
Loa Loa (eye worm) cytochrome P450 0.0246 0.0456 0.1289
Onchocerca volvulus 0.1292 0.2823 0.9563
Brugia malayi Cytochrome P450 family protein 0.0959 0.2069 0.5848
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0246 0.0456 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.0491 0.1387
Trypanosoma cruzi cytochrome P450, putative 0.0401 0.0807 0.1404
Loa Loa (eye worm) hypothetical protein 0.0262 0.0491 0.1387
Echinococcus granulosus roundabout 2 0.006 0.0035 0.0047
Trichomonas vaginalis CAMK family protein kinase 0.1349 0.2952 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.1349 0.2952 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0262 0.0491 0.0488
Trypanosoma cruzi aurora B kinase, putative 0.0664 0.1401 0.3786
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0054 0.0021 0.0027
Trypanosoma brucei cytochrome P450, putative 0.0401 0.0807 0.1404
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0246 0.0456 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.77 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.76 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.759 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.758 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.749 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.728 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.711 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.689 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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