Detailed information for compound 1934418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.458 | Formula: C20H17N7O4S
  • H donors: 0 H acceptors: 7 LogP: 1.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1S(=O)(=O)N(/N=C/c1cnn2c1nc(cc2)c1cccnc1)C)[N+](=O)[O-]
  • InChi: 1S/C20H17N7O4S/c1-14-5-6-17(27(28)29)10-19(14)32(30,31)25(2)22-12-16-13-23-26-9-7-18(24-20(16)26)15-4-3-8-21-11-15/h3-13H,1-2H3/b22-12+
  • InChiKey: ZRKHDIABAALLSW-WSDLNYQXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 7 Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 9 Starlite/ChEMBL References
Homo sapiens cyclin T1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma mansoni kinase Get druggable targets OG5_130531 All targets in OG5_130531
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi cyclin-dependent kinase 7 homolog Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans similar ot C terminus of S. cerevisiae SGV1 (YPR161C) Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum expressed protein Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans CDC2-related protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi cyclin-dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_130531 All targets in OG5_130531
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131337 All targets in OG5_131337
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 7 346 aa 311 aa 32.5 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 9 372 aa 313 aa 31.6 %
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.004 0.0825 0.1167
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.1265 0.3601
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0015 0 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.3032 0.8629
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0093 0.2663 0.2663
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0113 0.0323
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.3514 1
Entamoeba histolytica hypothetical protein 0.0094 0.2689 0.7652
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Brugia malayi Fibronectin type III domain containing protein 0.0019 0.0113 0.0323
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0825 1
Schistosoma mansoni nephrin 0.0019 0.0113 0.016
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.004 0.0825 0.2348
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.209 0.2956
Loa Loa (eye worm) hypothetical protein 0.0077 0.209 0.209
Echinococcus granulosus Immunoglobulin 0.0019 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Echinococcus multilocularis Immunoglobulin 0.0019 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.2689 0.7652
Echinococcus granulosus defective proboscis extension response 0.0019 0.0113 0.016
Echinococcus granulosus neuroglian 0.0019 0.0113 0.016
Echinococcus multilocularis cyclin dependent kinase 9 0.0065 0.1681 0.2377
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0036 0.0706 0.2008
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Schistosoma mansoni kinase 0.0055 0.1356 0.1918
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0055 0.1356 0.1356
Echinococcus multilocularis roundabout 2 0.0019 0.0113 0.016
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0019 0.0113 0.016
Brugia malayi cyclin-dependent kinase 7 homolog 0.0103 0.2988 0.8503
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0172 0.0488
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.004 0.0825 0.2348
Echinococcus multilocularis Immunoglobulin 0.0019 0.0113 0.016
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.2249 0.6399
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.3514 1
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.1356 0.1918
Echinococcus granulosus twitchin 0.002 0.0145 0.0205
Echinococcus multilocularis neuroglian 0.0019 0.0113 0.016
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.7072 1
Echinococcus granulosus roundabout 2 0.0019 0.0113 0.016
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.6247 0.6247
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.004 0.0825 0.2348
Schistosoma mansoni cell adhesion molecule 0.0019 0.0113 0.016
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.3514 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0706 0.0706
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.1423 1
Echinococcus granulosus cyclin dependent kinase 7 0.0093 0.2663 0.3766
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0015 0 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0019 0.0113 0.016
Echinococcus multilocularis cyclin dependent kinase 7 0.0093 0.2663 0.3766
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.3514 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.3514 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.7072 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0019 0.0113 0.016
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0172 0.0172
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0825 0.2348
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.004 0.0825 0.2348
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2663 0.3766
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.209 0.5949
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0015 0 0.5
Schistosoma mansoni vesicular amine transporter 0.0019 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Leishmania major phosphatidylinositol 3-kinase, putative 0.0015 0 0.5
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0015 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2663 0.3766
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.209 0.2956
Brugia malayi cyclin-dependent kinase 9 0.0055 0.1356 0.386
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.004 0.0825 0.2348
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.3514 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.2249 0.6399
Loa Loa (eye worm) hypothetical protein 0.0019 0.0113 0.0113
Entamoeba histolytica protein kinase domain containing protein 0.0055 0.1356 0.386
Loa Loa (eye worm) hypothetical protein 0.0042 0.0897 0.0897
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.3394 0.966
Brugia malayi hypothetical protein 0.0019 0.0113 0.0323
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0019 0.0113 0.016
Echinococcus granulosus cyclin dependent kinase 9 0.0055 0.1356 0.1918
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0825 0.2348
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.7072 1
Echinococcus granulosus cyclin dependent kinase 9 0.0065 0.1681 0.2377
Echinococcus multilocularis cyclin dependent kinase 9 0.0055 0.1356 0.1918
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0015 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.3514 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.48 nM Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay ChEMBL. 26349627
IC50 (binding) = 209 nM Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay ChEMBL. 26349627
IC50 (binding) = 1240 nM Inhibition of PI3Kalpha (unknown origin) by radiometric assay ChEMBL. 26349627
IC50 (binding) > 10000 nM Inhibition of CDK7 (unknown origin) by radiometric assay ChEMBL. 26349627
IC50 (functional) = 7.48 uM Cytotoxicity against human MV4-11 cells after 72 hrs by CellTiter-Glo assay ChEMBL. 26349627

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26349627

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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