Detailed information for compound 1740583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.387 | Formula: C16H14N6OS
  • H donors: 3 H acceptors: 5 LogP: 2.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnc(nc1c1sc(nc1C)NC)Nc1cccc(c1)O
  • InChi: 1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)
  • InChiKey: NYRVLHGVDPPWJS-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-dependent kinase 9 Starlite/ChEMBL 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
Trichomonas vaginalis 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
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
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 mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
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_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative 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
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans CDC2-related protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Candida albicans similar ot C terminus of S. cerevisiae SGV1 (YPR161C) 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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi 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
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
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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi cyclin-dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin 6, putative 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
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin A, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major CYC2-like cyclin, putative,cyclin 6, 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 braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Onchocerca volvulus 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
Schistosoma mansoni kinase Get druggable targets OG5_130531 All targets in OG5_130531
Trichomonas vaginalis cyclins, 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
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative 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 cyclin, 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
Cryptosporidium parvum cyclin 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 cyclins, putative 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 9 372 aa 313 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Trypanosoma brucei mitotic cyclin 6 0.0051 0.0127 1
Giardia lamblia Cyclin A 0.0021 0.0035 0.2783
Echinococcus granulosus cyclin dependent kinase 9 0.0064 0.0166 0.4693
Trichomonas vaginalis cyclin D, putative 0.0021 0.0035 0.2783
Schistosoma mansoni kinase 0.0055 0.0137 1
Trichomonas vaginalis cyclins, putative 0.0051 0.0127 1
Trichomonas vaginalis cyclins, putative 0.0051 0.0127 1
Schistosoma mansoni cyclin B3 0.0021 0.0035 0.2587
Echinococcus granulosus cyclins 0.0021 0.0035 0.1001
Echinococcus granulosus cyclins 0.0021 0.0035 0.1001
Loa Loa (eye worm) hypothetical protein 0.003 0.0062 0.0062
Leishmania major cyclin 0.0051 0.0127 1
Echinococcus granulosus cyclins 0.0021 0.0035 0.1001
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0035 0.2783
Trichomonas vaginalis cyclin A, putative 0.0051 0.0127 1
Schistosoma mansoni cyclins 0.0021 0.0035 0.2587
Echinococcus granulosus cyclin B 0.0051 0.0127 0.3598
Loa Loa (eye worm) hypothetical protein 0.0051 0.0127 0.0127
Trypanosoma cruzi cyclin, putative 0.0051 0.0127 1
Trichomonas vaginalis cyclin B, putative 0.0051 0.0127 1
Trypanosoma cruzi cyclin 6, putative 0.0051 0.0127 1
Trichomonas vaginalis cyclins, putative 0.0021 0.0035 0.2783
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0116 0.3277
Brugia malayi Cyclin, N-terminal domain containing protein 0.0051 0.0127 0.3598
Loa Loa (eye worm) hypothetical protein 0.3274 1 1
Plasmodium falciparum cyclin 0.0021 0.0035 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0116 0.3277
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0055 0.0137 0.0137
Loa Loa (eye worm) cyclin domain-containing protein 0.0021 0.0035 0.0035
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0116 0.8468
Loa Loa (eye worm) hypothetical protein 0.0051 0.0127 0.0127
Echinococcus multilocularis cyclin dependent kinase 9 0.0064 0.0166 0.4693
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Trypanosoma cruzi cyclin, putative 0.0051 0.0127 1
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Echinococcus multilocularis cyclin b3 0.0021 0.0035 0.1001
Entamoeba histolytica protein kinase domain containing protein 0.0055 0.0137 1
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Trichomonas vaginalis cyclin B, putative 0.0021 0.0035 0.2783
Loa Loa (eye worm) hypothetical protein 0.0125 0.0354 0.0354
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0021 0.0035 0.1001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0116 0.3277
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0116 0.0116
Trichomonas vaginalis cyclin B, putative 0.0051 0.0127 1
Trichomonas vaginalis cyclin D, putative 0.0021 0.0035 0.2783
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0116 0.8468
Trichomonas vaginalis cyclins, putative 0.0051 0.0127 1
Echinococcus multilocularis muscleblind protein 0.0125 0.0354 1
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0137 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0116 0.8468
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.001 0 0.5
Entamoeba histolytica cyclin family protein 0.0021 0.0035 0.2587
Brugia malayi cyclin-dependent kinase 9 0.0055 0.0137 0.387
Trichomonas vaginalis cyclins, putative 0.0051 0.0127 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0354 0.0354
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0116 0.3277
Entamoeba histolytica cyclin, putative 0.0021 0.0035 0.2587
Trypanosoma cruzi CYC2-like cyclin, putative 0.0051 0.0127 1
Echinococcus granulosus cyclins 0.0021 0.0035 0.1001
Brugia malayi Cyclin, N-terminal domain containing protein 0.0021 0.0035 0.1001
Trichomonas vaginalis cyclin B, putative 0.0051 0.0127 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0051 0.0127 1
Echinococcus granulosus cyclin b3 0.0021 0.0035 0.1001
Toxoplasma gondii hypothetical protein 0.3274 1 1
Trichomonas vaginalis cyclin B, putative 0.0051 0.0127 1
Echinococcus multilocularis cyclin B 0.0051 0.0127 0.3598
Entamoeba histolytica cyclin family protein 0.0021 0.0035 0.2587
Giardia lamblia G2/mitotic-specific cyclin B 0.0051 0.0127 1
Trichomonas vaginalis cyclin B3, putative 0.0021 0.0035 0.2783
Echinococcus multilocularis cyclins 0.0021 0.0035 0.1001
Echinococcus granulosus cyclins 0.0021 0.0035 0.1001
Brugia malayi Cyclin, N-terminal domain containing protein 0.0051 0.0127 0.3598
Echinococcus multilocularis cyclin B3 1 0.0021 0.0035 0.1001
Giardia lamblia Hypothetical protein 0.0021 0.0035 0.2783
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.001 0 0.5
Onchocerca volvulus 0.0051 0.0127 0.5
Brugia malayi Muscleblind-like protein 0.0125 0.0354 1
Schistosoma mansoni cyclin B 0.0051 0.0127 0.9298
Entamoeba histolytica cyclin, putative 0.0051 0.0127 0.9298
Echinococcus granulosus cyclin dependent kinase 9 0.0055 0.0137 0.387
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0116 0.3277
Echinococcus granulosus muscleblind protein 0.0125 0.0354 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0055 0.0137 0.387
Echinococcus granulosus cyclin B3 1 0.0021 0.0035 0.1001
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0021 0.0035 0.1001
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.3274 1 1
Echinococcus multilocularis muscleblind protein 1 0.0125 0.0354 1
Trichomonas vaginalis cyclins, putative 0.0035 0.0077 0.6086
Loa Loa (eye worm) hypothetical protein 0.3274 1 1

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 4.12 degrees C Stabilization of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) assessed as change in melting temperature at 20 uM by differential scanning fluorimetry assay ChEMBL. 23252711
Delta Tm (binding) = 6.91 degrees C Stabilization of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) assessed as change in melting temperature at 20 uM by differential scanning fluorimetry assay ChEMBL. 23252711
Ki (binding) = 0.011 uM Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay ChEMBL. 23252711
Ki (binding) = 0.012 uM Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay ChEMBL. 23252711

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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