Detailed information for compound 1589695

Basic information

Technical information
  • TDR Targets ID: 1589695
  • Name: 4,7-bis[5-(2,1,3-benzothiadiazol-7-yl)-1H-pyr rol-2-yl]-2,1,3-benzothiadiazole
  • MW: 534.638 | Formula: C26H14N8S3
  • H donors: 2 H acceptors: 6 LogP: 5.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1cc(c2ccc([nH]2)c2ccc(c3c2nsn3)c2ccc([nH]2)c2cccc3c2nsn3)c2c(c1)nsn2
  • InChi: 1S/C26H14N8S3/c1-3-13(23-21(5-1)29-35-31-23)17-9-11-19(27-17)15-7-8-16(26-25(15)33-37-34-26)20-12-10-18(28-20)14-4-2-6-22-24(14)32-36-30-22/h1-12,27-28H
  • InChiKey: XFIPMJNWOGPOOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4,7-bis(5-piazthiol-4-yl-1H-pyrrol-2-yl)piazthiole
  • NCI60_035288
  • 4,7-Bis(5-(2,1,3-benzothiadiazol-4-yl)-1H-pyrrol-2-yl)-2,1,3-benzothiadiazole
  • AIDS-153003
  • AIDS153003
  • NSC698574

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
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0242 0.0365 0.036
Trypanosoma cruzi polo-like protein kinase, putative 0.1662 0.2966 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0251 0.038 0.5
Echinococcus multilocularis neuroglian 0.0056 0.0023 0.0026
Onchocerca volvulus Serine\/threonine kinase homolog 0.1662 0.2966 1
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0054
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Schistosoma mansoni cell adhesion molecule 0.0052 0.0016 0.0011
Schistosoma mansoni serine/threonine protein kinase 0.1662 0.2966 0.2962
Schistosoma mansoni cell adhesion molecule 0.0056 0.0023 0.0018
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1474 0.2621 0.8838
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Schistosoma mansoni cytochrome P450 0.0251 0.038 0.0375
Echinococcus granulosus aurora kinase A 0.0681 0.1167 0.1665
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0133 0.0164 0.0228
Echinococcus granulosus tyrosine protein kinase otk 0.0052 0.0016 0.0016
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0056 0.0023 0.0026
Trypanosoma brucei polo-like protein kinase 0.1662 0.2966 1
Echinococcus granulosus peroxidasin 0.0052 0.0016 0.0016
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Brugia malayi protein unc-22 0.0046 0.0005 0.0018
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0046 0.0005 0.0018
Brugia malayi serine/threonine protein kinase 6 0.0681 0.1167 0.3936
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0052 0.0016 0.0054
Brugia malayi Immunoglobulin I-set domain containing protein 0.0159 0.0213 0.0717
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0056 0.0023 0.0026
Echinococcus granulosus roundabout 2 0.0056 0.0023 0.0026
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Echinococcus multilocularis 0.0251 0.038 0.0537
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0056
Loa Loa (eye worm) hypothetical protein 0.0242 0.0365 0.1229
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0251 0.038 0.5
Loa Loa (eye worm) hypothetical protein 0.0349 0.0561 0.1891
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0072 0.0053 0.0178
Schistosoma mansoni nephrin 0.0273 0.042 0.0415
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0251 0.038 0.5
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0052 0.0016 0.0016
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0681 0.1167 0.1665
Echinococcus multilocularis neuroglian 0.0269 0.0413 0.0584
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0052 0.0016 0.0054
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0251 0.038 0.5
Echinococcus multilocularis aurora kinase A 0.0681 0.1167 0.1665
Loa Loa (eye worm) cytochrome P450 0.0251 0.038 0.128
Onchocerca volvulus 0.1181 0.2085 0.7024
Echinococcus multilocularis peroxidasin 0.0052 0.0016 0.0016
Echinococcus granulosus lachesin 0.0052 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0046 0.0005 0.0018
Loa Loa (eye worm) hypothetical protein 0.0056 0.0023 0.0079
Brugia malayi Immunoglobulin I-set domain containing protein 0.1474 0.2621 0.8838
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0251 0.038 0.5
Schistosoma mansoni protein kinase 0.0681 0.1167 0.1163
Trypanosoma brucei cytochrome P450, putative 0.0408 0.0669 0.1117
Brugia malayi hypothetical protein 0.0349 0.0561 0.1891
Echinococcus multilocularis Immunoglobulin 0.0242 0.0365 0.0515
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0056 0.0023 0.0026
Toxoplasma gondii aurora kinase 0.0681 0.1167 1
Schistosoma mansoni cell adhesion molecule 0.0272 0.0419 0.0414
Echinococcus granulosus serine:threonine protein kinase PLK1 0.1662 0.2966 0.4242
Loa Loa (eye worm) hypothetical protein 0.0268 0.0412 0.139
Loa Loa (eye worm) hypothetical protein 0.0158 0.0209 0.0706
Leishmania major protein kinase, putative 0.0681 0.1167 0.3046
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0242 0.0365 0.036
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0023 0.0079
Mycobacterium leprae putative cytochrome p450 0.0251 0.038 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0408 0.0669 0.1117
Schistosoma mansoni serine/threonine protein kinase 0.0681 0.1167 0.1163
Echinococcus granulosus Immunoglobulin 0.0242 0.0365 0.0515
Schistosoma mansoni titin 0.0052 0.0016 0.0011
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0681 0.1167 0.5
Plasmodium falciparum serine/threonine protein kinase, putative 0.0681 0.1167 0.5
Schistosoma mansoni tyrosine kinase 0.0133 0.0164 0.0159
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0251 0.038 0.5
Echinococcus multilocularis Immunoglobulin 0.0242 0.0365 0.0515
Brugia malayi Prion-like- 0.0052 0.0016 0.0054
Echinococcus multilocularis hemicentin 1 0.0052 0.0016 0.0016
Brugia malayi Cytochrome P450 family protein 0.0408 0.0669 0.2255
Giardia lamblia Kinase, PLK 0.1662 0.2966 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0051 0.0013 0.0044
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0251 0.038 0.5
Schistosoma mansoni nephrin 0.0056 0.0023 0.0018
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0251 0.038 0.5
Loa Loa (eye worm) AUR protein kinase 0.0681 0.1167 0.3936
Echinococcus granulosus twitchin 0.0285 0.0442 0.0626
Trypanosoma cruzi cytochrome P450, putative 0.0408 0.0669 0.1117
Brugia malayi Fibronectin type III domain containing protein 0.0246 0.0372 0.1254
Echinococcus multilocularis roundabout 2 0.0056 0.0023 0.0026
Entamoeba histolytica serine/threonine protein kinase, putative 0.1662 0.2966 1
Brugia malayi serine/threonine kinase 12 0.0681 0.1167 0.3936
Schistosoma mansoni septate junction protein 0.0052 0.0016 0.0011
Trypanosoma cruzi polo-like protein kinase, putative 0.1662 0.2966 1
Echinococcus granulosus contactin 0.0056 0.0023 0.0026
Echinococcus multilocularis tyrosine protein kinase otk 0.0052 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0246 0.0372 0.1254
Loa Loa (eye worm) CAMK protein kinase 0.0046 0.0005 0.0018
Loa Loa (eye worm) cytochrome P450 family protein 0.0408 0.0669 0.2255
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0054
Schistosoma mansoni roundabout 0.0052 0.0016 0.0011
Echinococcus granulosus roundabout 2 0.0056 0.0023 0.0026
Echinococcus granulosus neuroglian 0.0269 0.0413 0.0584
Schistosoma mansoni vesicular amine transporter 0.0242 0.0365 0.036
Brugia malayi serine/threonine-protein kinase 6 0.0681 0.1167 0.3936
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0056 0.0023 0.0079
Brugia malayi Peroxidasin 0.0052 0.0016 0.0056
Loa Loa (eye worm) hypothetical protein 0.0295 0.046 0.1552
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0251 0.038 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0251 0.038 0.5
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0052 0.0016 0.0037
Echinococcus granulosus roundabout 2 0.0299 0.0467 0.0662
Echinococcus granulosus cytochrome P450 2K1 0.0251 0.038 0.0537
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0054
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.0016 0.0054
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0251 0.038 0.5
Loa Loa (eye worm) TK protein kinase 0.0159 0.0213 0.0717
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0056 0.0023 0.0018
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0242 0.0365 0.0515
Loa Loa (eye worm) cytochrome P450 family protein 0.0408 0.0669 0.2255
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0251 0.038 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.1662 0.2966 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0251 0.038 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0251 0.038 0.5
Brugia malayi Cytochrome P450 family protein 0.0251 0.038 0.128
Loa Loa (eye worm) hypothetical protein 0.0243 0.0365 0.1231
Loa Loa (eye worm) AUR protein kinase 0.0681 0.1167 0.3936
Schistosoma mansoni septate junction protein 0.0052 0.0016 0.0011
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0408 0.0669 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0056 0.0023 0.0026
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0056 0.0023 0.0026
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0251 0.038 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.1662 0.2966 1
Echinococcus granulosus hemicentin 1 0.0052 0.0016 0.0016
Loa Loa (eye worm) CYP4Cod1 0.0408 0.0669 0.2255
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.0016 0.0054
Schistosoma mansoni cell adhesion molecule 0.0056 0.0023 0.0018
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0054
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0251 0.038 0.5
Trypanosoma brucei aurora B kinase 0.0681 0.1167 0.3046
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.3855 0.6984 1
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0052 0.0016 0.0011
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0023 0.0079
Loa Loa (eye worm) hypothetical protein 0.0246 0.0372 0.1254
Loa Loa (eye worm) hypothetical protein 0.0246 0.0372 0.1254
Echinococcus multilocularis hemicentin 1 0.0052 0.0016 0.0016
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0251 0.038 0.5
Echinococcus granulosus neuroglian 0.0056 0.0023 0.0026
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0251 0.038 0.5
Echinococcus multilocularis roundabout 2 0.0299 0.0467 0.0662
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.0016 0.0054
Brugia malayi hypothetical protein 0.0246 0.0372 0.1254
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0051 0.0013 0.0011
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.0023 0.0079
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0133 0.0164 0.0228
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0268 0.0412 0.0583
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0054
Onchocerca volvulus Tyrosine kinase homolog 0.1232 0.2178 0.7338
Echinococcus granulosus fibroblast growth factor receptor 4 0.0133 0.0164 0.0228
Trypanosoma cruzi aurora B kinase, putative 0.0681 0.1167 0.3046
Loa Loa (eye worm) hypothetical protein 0.0295 0.046 0.1552
Echinococcus multilocularis roundabout 2 0.0056 0.0023 0.0026
Trichomonas vaginalis CAMK family protein kinase 0.1662 0.2966 1
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.3855 0.6984 1
Brugia malayi Cytochrome P450 family protein 0.0978 0.1713 0.5775
Echinococcus granulosus defective proboscis extension response 0.0242 0.0365 0.0515
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.0016 0.0054
Schistosoma mansoni hypothetical protein 0.0251 0.038 0.0375
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0133 0.0164 0.0228
Leishmania major cytochrome p450-like protein 0.0408 0.0669 0.1117
Brugia malayi Cytochrome P450 family protein 0.0408 0.0669 0.2255
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.0016 0.0054
Brugia malayi serine/threonine-protein kinase plk-2 0.1662 0.2966 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.0372 0.1254
Mycobacterium leprae Conserved hypothetical protein 0.0251 0.038 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0251 0.038 0.5
Brugia malayi cytochrome P450 0.0251 0.038 0.128
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.1662 0.2966 0.4242
Loa Loa (eye worm) hypothetical protein 0.0242 0.0365 0.1229
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0051 0.0013 0.0011
Loa Loa (eye worm) hypothetical protein 0.0052 0.0016 0.0054
Loa Loa (eye worm) AUR protein kinase 0.0681 0.1167 0.3936
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0251 0.038 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.0016 0.0054
Schistosoma mansoni tyrosine kinase 0.0077 0.0061 0.0055
Loa Loa (eye worm) cytochrome P450 family protein 0.0978 0.1713 0.5775
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0681 0.1167 0.1665
Schistosoma mansoni neuroglian 0.0056 0.0023 0.0018
Echinococcus multilocularis lachesin 0.0052 0.0016 0.0016

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.816 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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 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 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 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 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 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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 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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