Detailed information for compound 1581004

Basic information

Technical information
  • TDR Targets ID: 1581004
  • Name: 2-[[6-(2,4-dichloro-5-nitrophenyl)-2-methylim idazo[2,3-b][1,3]thiazol-5-yl]methylideneamin o]guanidine hydrochloride
  • MW: 448.715 | Formula: C14H12Cl3N7O2S
  • H donors: 2 H acceptors: 3 LogP: 4.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N/N=C/c1c(nc2n1cc(s2)C)c1cc([N+](=O)[O-])c(cc1Cl)Cl.Cl
  • InChi: 1S/C14H11Cl2N7O2S.ClH/c1-6-5-22-11(4-19-21-13(17)18)12(20-14(22)26-6)7-2-10(23(24)25)9(16)3-8(7)15;/h2-5H,1H3,(H4,17,18,21);1H/b19-4+;
  • InChiKey: WPXMNLJNUHFLHO-RLNUVCJQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[6-(2,4-dichloro-5-nitro-phenyl)-2-methyl-imidazo[2,3-b]thiazol-5-yl]methyleneamino]guanidine hydrochloride
  • 2-[[6-(2,4-dichloro-5-nitrophenyl)-2-methyl-5-imidazo[2,3-b]thiazolyl]methyleneamino]guanidine hydrochloride
  • 2-[[6-(2,4-dichloro-5-nitro-phenyl)-2-methyl-imidazo[2,3-b][1,3]thiazol-5-yl]methylideneamino]guanidine hydrochloride
  • NSC722870

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ribosomal protein S6 kinase, 90kDa, polypeptide 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000719,Protein kinase,domain-containing Get druggable targets OG5_128147 All targets in OG5_128147
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Loa Loa (eye worm) AGC/RSK/RSK protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania infantum rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania braziliensis rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania mexicana rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_128147 All targets in OG5_128147
Brugia malayi ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Giardia lamblia Kinase, AGC AKT Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania donovani rac serine-threonine kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum Ribosomal protein S6 kinase alpha-2, putative Get druggable targets OG5_128147 All targets in OG5_128147
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
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
Onchocerca volvulus 0.0439 0.1209 1
Onchocerca volvulus 0.0439 0.1209 1
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0439 0.1209 0.1209
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi Dopamine receptor protein 2 0.0103 0.0004 0.0004
Echinococcus multilocularis choline O acetyltransferase 0.0439 0.1209 0.2422
Brugia malayi Serotonin receptor 0.0103 0.0004 0.0004
Brugia malayi larval opioid receptor 0.0103 0.0004 0.0004
Brugia malayi Serotonin receptor 0.0103 0.0004 0.0004
Brugia malayi ORL1-like opioid receptor 0.0103 0.0004 0.0004
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0103 0.0004 0.0004
Brugia malayi RE15519p 0.0103 0.0004 0.0004
Brugia malayi sulfakinin receptor protein 0.0103 0.0004 0.0004
Brugia malayi Melatonin receptor type 1A 0.0103 0.0004 0.0004
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0118 0.006 0.0056
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1491 0.498 1
Leishmania major carnitine palmitoyltransferase-like protein 0.1098 0.3571 0.7171
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0103 0.0004 0.0004
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.1491 0.498 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.1491 0.498 1
Brugia malayi putative neuropeptide receptor NPR1 0.0103 0.0004 0.0004
Brugia malayi neuropeptide F receptor 0.0103 0.0004 0.0004
Brugia malayi GnHR receptor homolog 0.0103 0.0004 0.0004
Brugia malayi Dopamine receptor 0.0103 0.0004 0.0004
Brugia malayi Choline O-acetyltransferase 0.0439 0.1209 0.1209
Brugia malayi G protein-coupled receptor F59B2.13 0.0103 0.0004 0.0004
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1098 0.3571 0.3571
Brugia malayi neuropeptide F receptor 0.0103 0.0004 0.0004
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi follicle stimulating hormone receptor 0.0103 0.0004 0.0004
Loa Loa (eye worm) choline O-acetyltransferase 0.0439 0.1209 0.1205
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0103 0.0004 0.0004
Onchocerca volvulus 0.0439 0.1209 1
Onchocerca volvulus 0.0439 0.1209 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0118 0.006 0.0112
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.1098 0.3571 0.7169
Loa Loa (eye worm) hypothetical protein 0.2891 1 1
Loa Loa (eye worm) hypothetical protein 0.0439 0.1209 0.1205
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0439 0.1209 0.1205
Leishmania major carnitine/choline acetyltransferase, putative 0.0439 0.1209 0.2428
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.1098 0.3571 0.6264
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Giardia lamblia Kinase, AGC AKT 0.0101 0 0.5
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0118 0.006 0.0112
Brugia malayi Dopamine receptor protein 1 0.0103 0.0004 0.0004
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0103 0.0004 0.0004
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.1098 0.3571 0.7169
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.006 0.0464
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.1491 0.498 1
Brugia malayi Choline O-acetyltransferase 0.0439 0.1209 0.1209
Brugia malayi Tachykinin-like peptides receptor 99D 0.0103 0.0004 0.0004
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Schistosoma mansoni choline o-acyltransferase 0.0439 0.1209 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1491 0.498 1
Brugia malayi AKH receptor 0.0103 0.0004 0.0004
Schistosoma mansoni choline o-acyltransferase 0.0439 0.1209 1
Brugia malayi G protein-coupled receptor 0.0103 0.0004 0.0004
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Echinococcus granulosus choline O acetyltransferase 0.0439 0.1209 0.2422
Brugia malayi G-protein coupled receptor 0.0103 0.0004 0.0004
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi putative neuropeptide receptor 0.0103 0.0004 0.0004
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0103 0.0004 0.0004
Brugia malayi hypothetical protein 0.0103 0.0004 0.0004
Brugia malayi G-protein coupled receptor 0.0103 0.0004 0.0004
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.1098 0.3571 0.3568
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.1098 0.3571 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.792 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) -5.738 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) -5.65 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) -5.598 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) -5.558 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
GI50 (functional) -5.479 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
IC50 (binding) = 4.53 uM Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay ChEMBL. 21794960
IC50 (binding) > 100 uM Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay ChEMBL. 21794960
IC50 (binding) > 100 uM Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay ChEMBL. 21794960

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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