Detailed information for compound 425776

Basic information

Technical information
  • TDR Targets ID: 425776
  • Name: 1-[(Z)-[1-(morpholin-4-ylmethyl)-5-nitro-2-ox oindol-3-ylidene]amino]-3-phenylthiourea
  • MW: 440.476 | Formula: C20H20N6O4S
  • H donors: 2 H acceptors: 3 LogP: 2.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccccc1)N/N=C/1\C(=O)N(c2c1cc(cc2)[N+](=O)[O-])CN1CCOCC1
  • InChi: 1S/C20H20N6O4S/c27-19-18(22-23-20(31)21-14-4-2-1-3-5-14)16-12-15(26(28)29)6-7-17(16)25(19)13-24-8-10-30-11-9-24/h1-7,12H,8-11,13H2,(H2,21,23,31)/b22-18-
  • InChiKey: AXQDBNXMZPAQRG-PYCFMQQDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(Z)-[1-(morpholinomethyl)-5-nitro-2-oxo-indolin-3-ylidene]amino]-3-phenyl-thiourea
  • 1-[(Z)-[1-(morpholinomethyl)-5-nitro-2-oxo-3-indolinylidene]amino]-3-phenylthiourea
  • 1-[(Z)-[1-(morpholin-4-ylmethyl)-5-nitro-2-oxo-indol-3-ylidene]amino]-3-phenyl-thiourea
  • 1-[(Z)-[2-keto-1-(morpholinomethyl)-5-nitro-indolin-3-ylidene]amino]-3-phenyl-thiourea
  • 1-[[1-(morpholin-4-ylmethyl)-5-nitro-2-oxoindol-3-ylidene]amino]-3-phenylthiourea
  • 1-[[1-(morpholinomethyl)-5-nitro-2-oxo-indolin-3-ylidene]amino]-3-phenyl-thiourea
  • 1-[[1-(morpholinomethyl)-5-nitro-2-oxo-3-indolinylidene]amino]-3-phenylthiourea
  • 1-[[2-keto-1-(morpholinomethyl)-5-nitro-indolin-3-ylidene]amino]-3-phenyl-thiourea
  • 1-[[1-(morpholin-4-ylmethyl)-5-nitro-2-oxo-indol-3-ylidene]amino]-3-phenyl-thiourea

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
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1776 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0454 0.2262 0.2262
Echinococcus granulosus tyrosine kinase 0.0095 0.0162 0.0162
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1776 1 1
Brugia malayi STAT protein, DNA binding domain containing protein 0.019 0.0715 0.0715
Brugia malayi Sex muscle abnormal protein 5 0.0301 0.1369 0.1369
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0119 0.0301 0.0301
Schistosoma mansoni growth factor receptor-bound protein 0.0301 0.1369 0.1369
Loa Loa (eye worm) TK/ABL protein kinase 0.0454 0.2262 0.2262
Onchocerca volvulus 0.0068 0 0.5
Loa Loa (eye worm) SRC-1 0.0119 0.0301 0.0301
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0068 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0119 0.0301 0.0301
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0544 0.2786 0.2786
Schistosoma mansoni tyrosine kinase 0.0119 0.0301 0.0301
Onchocerca volvulus 0.0068 0 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0119 0.0301 0.0301
Onchocerca volvulus 0.0068 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1776 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0119 0.0301 0.0301
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0205 0.0804 0.0804
Leishmania major tyrosine specific protein phosphatase, putative 0.0068 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0119 0.0301 0.0301
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0095 0.0162 0.0162
Onchocerca volvulus 0.0068 0 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0119 0.0301 0.0301
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0119 0.0301 0.0301
Onchocerca volvulus 0.0068 0 0.5
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0068 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.022 0.089 0.089
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0258 0.1115 0.1115
Loa Loa (eye worm) STAT protein 0.019 0.0715 0.0715
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0454 0.2262 0.2262
Echinococcus multilocularis tyrosine protein kinase Srms 0.0095 0.0162 0.0162
Onchocerca volvulus 0.0068 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0205 0.0804 0.0804
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0544 0.2786 0.2786
Schistosoma mansoni growth factor receptor-bound protein 0.0301 0.1369 0.1369
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0119 0.0301 0.0301
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0095 0.0162 0.0162
Onchocerca volvulus 0.0068 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0119 0.0301 0.0301
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0119 0.0301 0.0301
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0068 0 0.5
Giardia lamblia Protein tyrosine phosphatase 0.0068 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0544 0.2786 0.2786
Echinococcus granulosus tyrosine protein kinase Blk 0.0095 0.0162 0.0162
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0119 0.0301 0.0301
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0091 0.0139 0.0139
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0301 0.1369 0.1369
Onchocerca volvulus 0.0068 0 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0119 0.0301 0.0301
Echinococcus multilocularis tyrosine protein kinase Abl 0.022 0.089 0.089
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0119 0.0301 0.0301
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0205 0.0804 0.0804
Onchocerca volvulus 0.0068 0 0.5
Schistosoma mansoni tyrosine kinase 0.0422 0.2073 0.2073
Onchocerca volvulus 0.0068 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0205 0.0804 0.0804
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0205 0.0804 0.0804
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0119 0.0301 0.0301
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0205 0.0804 0.0804
Onchocerca volvulus 0.0068 0 0.5
Brugia malayi SRC-1 0.0119 0.0301 0.0301
Onchocerca volvulus 4.1 G protein, putative homolog 0.0068 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0068 0 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0095 0.0162 0.0162
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1776 1 1
Schistosoma mansoni tyrosine kinase 0.0119 0.0301 0.0301
Loa Loa (eye worm) TK protein kinase 0.0095 0.0162 0.0162
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0068 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.0562 0.0562
Brugia malayi protein-tyrosine kinase 0.0095 0.0162 0.0162
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0119 0.0301 0.0301
Echinococcus granulosus growth factor receptor bound protein 2 0.0301 0.1369 0.1369
Trypanosoma brucei protein tyrosine phosphatase 1 0.0068 0 0.5
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0205 0.0804 0.0804
Echinococcus granulosus tyrosine protein kinase Fyn 0.0119 0.0301 0.0301
Onchocerca volvulus 0.0068 0 0.5
Onchocerca volvulus 0.0068 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0091 0.0139 0.0139
Echinococcus granulosus tyrosine protein kinase Fyn 0.0119 0.0301 0.0301
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0068 0 0.5
Echinococcus multilocularis growth factor receptor bound protein 2 0.0301 0.1369 0.1369
Onchocerca volvulus 0.0068 0 0.5
Trichomonas vaginalis pten, drome, putative 0.0068 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 93 % Growth inhibition of Mycobacterium tuberculosis H37Rv at 6.25 ug/mL by microplate alamar blue assay ChEMBL. 17561405
GI (functional) = 93 % Growth inhibition of Mycobacterium tuberculosis H37Rv at 6.25 ug/mL by microplate alamar blue assay ChEMBL. 17561405
IC50 (ADMET) = 2.8 ug ml-1 Cytotoxicity against Vero cells ChEMBL. 17561405
MIC (functional) > 6.25 ug ml-1 Antituberculosis activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 17561405
MIC (functional) > 6.25 ug ml-1 Antituberculosis activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 17561405

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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