Detailed information for compound 601731

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.766 | Formula: C17H14ClN3O
  • H donors: 1 H acceptors: 1 LogP: 4.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)nccc2NN=Cc1ccc(cc1)Cl
  • InChi: 1S/C17H14ClN3O/c1-22-14-6-7-15-16(8-9-19-17(15)10-14)21-20-11-12-2-4-13(18)5-3-12/h2-11H,1H3,(H,19,21)
  • InChiKey: SIPJZKWGPIOPNH-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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0504 0.0504
Trypanosoma cruzi polo-like protein kinase, putative 0.0105 0.5371 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0158 0.9259 0.9259
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.2553 0.2757
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.103 1
Giardia lamblia Kinase, PLK 0.0105 0.5371 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0504 0.0504
Schistosoma mansoni hypothetical protein 0.0079 0.3434 0.3434
Trypanosoma brucei polo-like protein kinase 0.0105 0.5371 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0105 0.5371 0.5801
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.103 0.103
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0745 0.1386
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0105 0.5371 0.5801
Loa Loa (eye worm) hypothetical protein 0.0056 0.1713 0.185
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0105 0.5371 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0745 1
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Brugia malayi hypothetical protein 0.0079 0.3434 0.3709
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0939 0.0939
Brugia malayi acetyltransferase, GNAT family protein 0.0158 0.9259 1
Echinococcus multilocularis peregrin 0.0036 0.0286 0.0286
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.3434 0.3434
Echinococcus granulosus peregrin 0.0036 0.0286 0.0286
Echinococcus multilocularis geminin 0.0168 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0105 0.5371 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.5371 0.5371
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0939 0.0939
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Schistosoma mansoni jumonji domain containing protein 0.0085 0.3841 0.3841
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0105 0.5371 0.5371
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0105 0.5371 0.5
Schistosoma mansoni hypothetical protein 0.0168 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0154 0.8932 0.8932
Loa Loa (eye worm) acetyltransferase 0.0158 0.9259 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0504 0.0545
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0158 0.9259 0.9259
Entamoeba histolytica serine/threonine protein kinase, putative 0.0105 0.5371 1
Schistosoma mansoni hypothetical protein 0.0168 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0504 0.0504
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.3434 0.3434
Entamoeba histolytica hypothetical protein 0.0079 0.3434 0.5814
Brugia malayi jmjC domain containing protein 0.0039 0.0504 0.0545
Brugia malayi Bromodomain containing protein 0.0036 0.0286 0.0308
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.103 1
Entamoeba histolytica hypothetical protein 0.0079 0.3434 0.5814
Entamoeba histolytica hypothetical protein 0.0079 0.3434 0.5814
Schistosoma mansoni kinase 0.0054 0.1551 0.1551
Brugia malayi jmjC domain containing protein 0.0107 0.5455 0.5892
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0105 0.5371 0.5371
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.5455 0.5455
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.3434 0.3434
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.1448 0.0962
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Trichomonas vaginalis CAMK family protein kinase 0.0105 0.5371 1
Entamoeba histolytica hypothetical protein 0.0079 0.3434 0.5814
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.103 1
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.1448 0.0962
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.5455 0.5455
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0504 0.0504

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 2.42 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3.12 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 4.63 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 5 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 8 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 2.26 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 8 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 101 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.06 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.865 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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