TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.783 | Formula: C13H11ClN6O2S
H donors: 0 H acceptors: 5 LogP: 1 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccn2c(n1)c(/C=N/N(S(=O)(=O)c1cccnc1)C)cn2
InChi: 1S/C13H11ClN6O2S/c1-19(23(21,22)11-3-2-5-15-9-11)16-7-10-8-17-20-6-4-12(14)18-13(10)20/h2-9H,1H3/b16-7+
InChiKey: TXBODTAZBTZNAK-FRKPEAEDSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	cyclin-dependent kinase 7	Starlite/ChEMBL	References
Homo sapiens	cyclin T1		References
Homo sapiens	fms-related tyrosine kinase 3	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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	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 japonicum	ko:K02211 cyclin-dependent kinase 9, putative	Get druggable targets OG5_130531	All targets in OG5_130531
Entamoeba histolytica	phosphatidylinositol 3-kinase, 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
Candida albicans	CDC2-related protein kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Leishmania mexicana	phosphatidylinositol 3-kinase, putative	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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	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
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
Schistosoma mansoni	kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131337	All targets in OG5_131337
Loa Loa (eye worm)	phosphatidylinositol 3	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	protein kinase domain containing protein	Get druggable targets OG5_130531	All targets in OG5_130531
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129224	All targets in OG5_129224
Candida albicans	similar ot C terminus of S. cerevisiae SGV1 (YPR161C)	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
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	Get druggable targets OG5_127444	All targets in OG5_127444
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_127444	All targets in OG5_127444
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
Echinococcus granulosus	cyclin dependent kinase 9	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
Loa Loa (eye worm)	CMGC/CDK/CDK7 protein kinase	Get druggable targets OG5_129224	All targets in OG5_129224
Echinococcus multilocularis	cyclin dependent kinase 9	Get druggable targets OG5_130531	All targets in OG5_130531
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
Leishmania donovani	phosphatidylinositol 3-kinase 2, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Trichomonas vaginalis	phosphatidylinositol kinase, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Brugia malayi	cyclin-dependent kinase 7 homolog	Get druggable targets OG5_129224	All targets in OG5_129224
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	Get druggable targets OG5_127444	All targets in OG5_127444
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129224	All targets in OG5_129224
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	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
Candida albicans	Serine-threonine kinase, subunit of RNA Pol TFIIK.	Get druggable targets OG5_129224	All targets in OG5_129224
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	Get druggable targets OG5_127444	All targets in OG5_127444
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
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130531	All targets in OG5_130531
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129224	All targets in OG5_129224

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha	1068 aa	927 aa	29.0 %
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 9	372 aa	313 aa	31.6 %
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 7	346 aa	311 aa	32.5 %

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1913 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)	> 10000 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)	> 10000 nM	Inhibition of CDK7 (unknown origin) by radiometric assay	ChEMBL.	26349627
IC50 (binding)	> 10000 nM	Inhibition of PI3Kalpha (unknown origin) by radiometric assay	ChEMBL.	26349627

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

ChEMBL: CHEMBL3612494

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 2108192