Detailed information for compound 1580623

Basic information

Technical information
  • TDR Targets ID: 1580623
  • Name: 2-[[2-methyl-6-(4-nitrophenyl)imidazo[2,3-b][ 1,3]thiazol-5-yl]methylideneamino]guanidine h ydrochloride
  • MW: 379.825 | Formula: C14H14ClN7O2S
  • H donors: 2 H acceptors: 3 LogP: 3.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N/N=C/c1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-].Cl
  • InChi: 1S/C14H13N7O2S.ClH/c1-8-7-20-11(6-17-19-13(15)16)12(18-14(20)24-8)9-2-4-10(5-3-9)21(22)23;/h2-7H,1H3,(H4,15,16,19);1H/b17-6+;
  • InChiKey: IBUINFFXLYSXIK-ZDEOBDHWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-methyl-6-(4-nitrophenyl)imidazo[2,3-b]thiazol-5-yl]methyleneamino]guanidine hydrochloride
  • 2-[[2-methyl-6-(4-nitrophenyl)-5-imidazo[2,3-b]thiazolyl]methyleneamino]guanidine hydrochloride
  • NSC720137

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
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 Ribosomal protein S6 kinase alpha-2, putative 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
Brugia malayi ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum IPR000719,Protein kinase,domain-containing 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
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
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,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
Leishmania infantum rac serine-threonine kinase, putative,protein kinase, putative 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
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
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 granulosus carnitine O palmitoyltransferase 1 liver 0.068 0.5322 0.9283
Loa Loa (eye worm) choline O-acetyltransferase 0.0245 0.132 0.1183
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0724 0.5722 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0245 0.132 0.2307
Giardia lamblia Kinase, AGC AKT 0.0101 0 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.068 0.5322 0.9283
Schistosoma mansoni choline o-acyltransferase 0.0245 0.132 1
Schistosoma mansoni choline o-acyltransferase 0.0245 0.132 1
Onchocerca volvulus 0.0245 0.132 0.5
Onchocerca volvulus 0.0245 0.132 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0724 0.5722 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.068 0.5322 0.9093
Loa Loa (eye worm) hypothetical protein 0.0245 0.132 0.1183
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0245 0.132 0.1183
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0724 0.5722 1
Brugia malayi Choline O-acetyltransferase 0.0245 0.132 0.132
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0724 0.5722 0.5654
Echinococcus multilocularis choline O acetyltransferase 0.0245 0.132 0.2093
Echinococcus granulosus choline O acetyltransferase 0.0245 0.132 0.2093
Brugia malayi Choline O-acetyltransferase 0.0245 0.132 0.132
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0724 0.5722 0.5722
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0724 0.5722 1
Loa Loa (eye worm) hypothetical protein 0.1189 1 1
Onchocerca volvulus 0.0245 0.132 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0245 0.132 0.132
Onchocerca volvulus 0.0245 0.132 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.068 0.5322 0.9302
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.068 0.5322 0.9093
Leishmania major carnitine palmitoyltransferase-like protein 0.0724 0.5722 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.372 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) -6.193 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) -5.837 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) -5.826 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) -5.814 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) -5.799 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) -5.775 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) -5.709 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) -5.603 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
IC50 (binding) = 2.8 uM Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay ChEMBL. 21794960
IC50 (binding) = 83 uM Inhibition of CHK2 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

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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