Detailed information for compound 221883

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 176.172 | Formula: C9H8N2O2
  • H donors: 2 H acceptors: 2 LogP: 0.09 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCC=Nc2c1cccc2O
  • InChi: 1S/C9H8N2O2/c12-7-3-1-2-6-8(7)10-4-5-11-9(6)13/h1-4,12H,5H2,(H,11,13)
  • InChiKey: MDXRRBUOHMUYCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1998 0.6656 0.6743
Mycobacterium ulcerans penicillin-binding lipoprotein 0.295 0.9862 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1998 0.6656 0.6749
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.2991 1 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.0017 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0342 0.1083 0.1098
Chlamydia trachomatis transglycolase/transpeptidase 0.0342 0.1083 0.1068
Treponema pallidum penicillin-binding protein (pbp-3) 0.1336 0.4427 0.4427
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.024 0.4271
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0.0017 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0342 0.1083 0.1098
Entamoeba histolytica hypothetical protein 0.0026 0.0017 0.0139
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.295 0.9862 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0116 0.4825
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0017 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0057 0.2374
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0342 0.1083 0.1082
Schistosoma mansoni hypothetical protein 0.0188 0.0563 1
Giardia lamblia DNA repair protein RAD52 0.0386 0.1229 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.0017 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.024 1
Schistosoma mansoni hypothetical protein 0.0038 0.0057 0.1014
Treponema pallidum penicillin-binding protein (pbp-1) 0.2991 1 1
Echinococcus multilocularis geminin 0.0188 0.0563 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.024 0.4271
Echinococcus granulosus geminin 0.0188 0.0563 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0017 0.0017
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.2374
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.295 0.9862 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0116 0.4825
Schistosoma mansoni hypothetical protein 0.0188 0.0563 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.0017 0.0017
Treponema pallidum penicillin-binding protein (pbp-2) 0.0342 0.1083 0.1083
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.0017 0.0017
Onchocerca volvulus 0.0092 0.024 0.5
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1336 0.4427 0.4489
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.024 0.4271
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0017 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0342 0.1083 0.1098
Entamoeba histolytica hypothetical protein 0.011 0.0299 0.2436
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1998 0.6656 0.6749
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.0017 0.0017
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0342 0.1083 0.1082
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.024 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0342 0.1083 1
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.011 0.0299 0.2436
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0386 0.1229 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0116 0.4825
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0017 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0116 0.4825

Activities

Activity type Activity value Assay description Source Reference
Max T/C (functional) = 125 In vivo activity against P388 lymphocytic leukemia, and the maximum T/C values were reported. T/C >=125 is considered active ChEMBL. 3973905
OD (functional) = 16 mg kg-1 Optimal dose required for activity against P388 lymphocytic leukemia. ChEMBL. 3973905
OD (functional) = 16 mg kg-1 Optimal dose required for activity against P388 lymphocytic leukemia. ChEMBL. 3973905

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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