Detailed information for compound 1580648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 276.318 | Formula: C11H12N6OS
  • H donors: 4 H acceptors: 4 LogP: 1.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNc1nc2ncnc(c2c2c1c(N)sc2)N
  • InChi: 1S/C11H12N6OS/c12-8-6-5-3-19-9(13)7(5)11(14-1-2-18)17-10(6)16-4-15-8/h3-4,18H,1-2,13H2,(H3,12,14,15,16,17)
  • InChiKey: FZZWYTXTWFAEGS-UHFFFAOYSA-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 cyclin A2 References
Homo sapiens cyclin-dependent kinase 3 References
Homo sapiens cyclin A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans likely B-type cyclin similar to S. cerevisiae CLB4 (YLR210W) and CLB3 (YDL155W) involved in G1/S transition Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Onchocerca volvulus Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia G2/mitotic-specific cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin A, putative Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium parvum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
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 3 305 aa 303 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.017 0.1017 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0329 0.0329
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.0005 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.009 0.0329 0.0325
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.017 0.1017 0.1013
Trichomonas vaginalis cyclins, putative 0.009 0.0329 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0328 0.2368 0.2364
Echinococcus multilocularis choline O acetyltransferase 0.017 0.1017 0.1788
Trypanosoma cruzi CYC2-like cyclin, putative 0.009 0.0329 0.0573
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0328 0.2368 0.4173
Onchocerca volvulus 0.017 0.1017 1
Brugia malayi Choline O-acetyltransferase 0.017 0.1017 0.1013
Brugia malayi Choline O-acetyltransferase 0.017 0.1017 0.1013
Loa Loa (eye worm) hypothetical protein 0.0052 0.0008 0.0008
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.017 0.1017 0.1788
Loa Loa (eye worm) hypothetical protein 0.009 0.0329 0.0329
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0005 0.0005
Schistosoma mansoni cyclin B 0.009 0.0329 0.3206
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.017 0.1017 0.4285
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.017 0.1017 0.1788
Loa Loa (eye worm) hypothetical protein 0.017 0.1017 0.1017
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0713 0.5667 1
Trichomonas vaginalis cyclins, putative 0.009 0.0329 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0713 0.5667 1
Trichomonas vaginalis cyclins, putative 0.009 0.0329 1
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1017 0.1788
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1017 0.1788
Trichomonas vaginalis cyclin B, putative 0.009 0.0329 1
Onchocerca volvulus 0.017 0.1017 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0328 0.2368 0.4173
Trichomonas vaginalis cyclin B, putative 0.009 0.0329 1
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1017 0.1788
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.017 0.1017 0.4285
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0713 0.5667 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0328 0.2368 0.2368
Leishmania major cyclin 0.009 0.0329 0.0573
Trichomonas vaginalis cyclins, putative 0.009 0.0329 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0713 0.5667 1
Plasmodium vivax protein kinase Crk2 0.0052 0.0005 0.5
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0328 0.2368 0.4173
Echinococcus granulosus cyclin B 0.009 0.0329 0.0573
Onchocerca volvulus 0.017 0.1017 1
Plasmodium falciparum protein kinase 5 0.0052 0.0005 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.017 0.1017 0.4285
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.017 0.1017 0.1788
Schistosoma mansoni choline o-acyltransferase 0.017 0.1017 1
Trichomonas vaginalis cyclin B, putative 0.009 0.0329 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0005 0.0005
Trypanosoma cruzi cyclin, putative 0.009 0.0329 0.0573
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0005 0.0005
Trypanosoma brucei hypothetical protein, conserved 0.017 0.1017 0.4285
Trypanosoma cruzi cyclin 6, putative 0.009 0.0329 0.0573
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1017 0.1788
Loa Loa (eye worm) hypothetical protein 0.1218 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.009 0.0329 0.0325
Trypanosoma cruzi cyclin, putative 0.009 0.0329 0.0573
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.017 0.1017 0.1788
Loa Loa (eye worm) choline O-acetyltransferase 0.017 0.1017 0.1017
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.017 0.1017 0.1788
Leishmania major carnitine/choline acetyltransferase, putative 0.017 0.1017 0.1788
Schistosoma mansoni choline o-acyltransferase 0.017 0.1017 1
Entamoeba histolytica cyclin, putative 0.009 0.0329 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0328 0.2368 1
Trichomonas vaginalis cyclins, putative 0.0062 0.0086 0.2487
Echinococcus granulosus choline O acetyltransferase 0.017 0.1017 0.1788
Echinococcus multilocularis cyclin B 0.009 0.0329 0.0573
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.017 0.1017 0.1017
Trichomonas vaginalis cyclin B, putative 0.009 0.0329 1
Trypanosoma brucei mitotic cyclin 6 0.009 0.0329 0.1374
Leishmania major carnitine palmitoyltransferase-like protein 0.0328 0.2368 0.4173
Giardia lamblia G2/mitotic-specific cyclin B 0.009 0.0329 1
Trichomonas vaginalis cyclin A, putative 0.009 0.0329 1
Trypanosoma cruzi hypothetical protein, conserved 0.017 0.1017 0.1788
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.009 0.0329 0.0573
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0713 0.5667 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 6.46 uM Growth inhibition of human HCT116 cells after 2 days by SRB assay ChEMBL. 22000924
GI50 (functional) = 18.3 uM Growth inhibition of human SNU638 cells after 2 days by SRB assay ChEMBL. 22000924
GI50 (functional) = 54.3 uM Growth inhibition of human A431 cells after 2 days by SRB assay ChEMBL. 22000924
IC50 (binding) = 0.5 uM Inhibition of CDK2/cyclin A expressed in baculovirus infected insect Sf21 cells using [gamma-P32]ATP and histone H1 as substrate after 10 mins by radiometric assay ChEMBL. 22000924
IC50 (binding) > 100 uM Inhibition of human EGFR ChEMBL. 22000924

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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