Detailed information for compound 333834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.422 | Formula: C15H12F2N6O2S2
  • H donors: 3 H acceptors: 4 LogP: 2.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nn(c(n1)Nc1ccc(cc1)S(=O)(=O)N)C(=S)c1c(F)cccc1F
  • InChi: 1S/C15H12F2N6O2S2/c16-10-2-1-3-11(17)12(10)13(26)23-15(21-14(18)22-23)20-8-4-6-9(7-5-8)27(19,24)25/h1-7H,(H2,19,24,25)(H3,18,20,21,22)
  • InChiKey: REWUWHLCHRZZTC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin B2 Starlite/ChEMBL References
Homo sapiens cyclin B3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis 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
Echinococcus multilocularis cyclin B 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 congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, 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 A, 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
Cryptosporidium parvum cyclin 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 donovani cyclin 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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_134175 All targets in OG5_134175
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
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_134175 All targets in OG5_134175
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_134175 All targets in OG5_134175
Schistosoma japonicum IPR002155,Thiolase,domain-containing Get druggable targets OG5_134175 All targets in OG5_134175
Echinococcus multilocularis G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Trichomonas vaginalis cyclins, 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
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
Leishmania donovani CYC2-like cyclin, 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 brucei mitotic cyclin 6 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 cruzi cyclin 6, putative 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
Onchocerca volvulus 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
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin 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
Leishmania braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum cyclin 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
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Trypanosoma cruzi 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
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
Echinococcus granulosus 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
Trypanosoma congolense mitotic cyclin 6 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
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649

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
Echinococcus granulosus cyclin B 0.0073 0.1584 0.1163
Loa Loa (eye worm) hypothetical protein 0.0301 1 1
Brugia malayi Carboxylesterase family protein 0.0301 1 1
Schistosoma mansoni cyclin B 0.0073 0.1584 0.1163
Trypanosoma brucei mitotic cyclin 6 0.0073 0.1584 0.5
Trichomonas vaginalis cyclin B, putative 0.0073 0.1584 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0051 0.0769 0.0308
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Trichomonas vaginalis cyclins, putative 0.0073 0.1584 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0051 0.0769 0.0308
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0476 0.078
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0051 0.0769 0.322
Schistosoma mansoni neuroligin 3 (S09 family) 0.0051 0.0769 0.0308
Trichomonas vaginalis cyclin B, putative 0.0073 0.1584 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0301 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0051 0.0769 0.0308
Trichomonas vaginalis cyclin D, putative 0.0043 0.0476 0.078
Trichomonas vaginalis cyclin B, putative 0.0073 0.1584 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1584 0.1584
Trypanosoma cruzi cyclin, putative 0.0073 0.1584 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0051 0.0769 0.0308
Leishmania major cyclin 0.0073 0.1584 0.5
Loa Loa (eye worm) cyclin domain-containing protein 0.0177 0.544 0.544
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Echinococcus granulosus acetylcholinesterase 0.0301 1 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0073 0.1584 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0476 0.078
Mycobacterium tuberculosis Carboxylesterase LipT 0.0051 0.0769 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.0073 0.1584 0.5
Loa Loa (eye worm) carboxylesterase 0.0051 0.0769 0.0769
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0051 0.0769 0.5
Loa Loa (eye worm) carboxylesterase 0.0051 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.0301 1 1
Brugia malayi follicle stimulating hormone receptor 0.0226 0.7258 0.7029
Echinococcus granulosus BC026374 protein S09 family 0.0051 0.0769 0.0308
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0301 1 1
Trichomonas vaginalis cyclin B, putative 0.0073 0.1584 1
Echinococcus multilocularis acetylcholinesterase 0.0301 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0073 0.1584 1
Schistosoma mansoni gliotactin 0.0051 0.0769 0.0308
Loa Loa (eye worm) carboxylesterase 0.0301 1 1
Trichomonas vaginalis cyclin A, putative 0.0073 0.1584 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Onchocerca volvulus 0.0073 0.1584 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1584 0.1584
Trichomonas vaginalis cyclins, putative 0.0043 0.0476 0.078
Schistosoma mansoni cyclin B3 0.0177 0.544 0.5212
Brugia malayi Cyclin, N-terminal domain containing protein 0.0177 0.544 0.506
Echinococcus multilocularis para nitrobenzyl esterase 0.0051 0.0769 0.0308
Trichomonas vaginalis spcc417.12 protein, putative 0.0051 0.0769 0.322
Trichomonas vaginalis cyclins, putative 0.0073 0.1584 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0051 0.0769 0.5
Plasmodium falciparum cyclin 0.0043 0.0476 0.5
Echinococcus granulosus neuroligin 0.0051 0.0769 0.0308
Trichomonas vaginalis cyclin D, putative 0.0043 0.0476 0.078
Echinococcus multilocularis BC026374 protein (S09 family) 0.0051 0.0769 0.0308
Loa Loa (eye worm) hypothetical protein 0.0051 0.0769 0.0769
Trichomonas vaginalis cyclins, putative 0.0073 0.1584 1
Trichomonas vaginalis cyclins, putative 0.0073 0.1584 1
Trichomonas vaginalis cyclin B3, putative 0.0043 0.0476 0.078
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0177 0.544 0.5212
Echinococcus granulosus acetylcholinesterase 0.0301 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0073 0.1584 0.0883
Echinococcus multilocularis cyclin B 0.0073 0.1584 0.1163
Echinococcus multilocularis acetylcholinesterase 0.0301 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0073 0.1584 0.0883
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0051 0.0769 0.0308
Schistosoma mansoni BC026374 protein (S09 family) 0.0051 0.0769 0.0308
Echinococcus granulosus carboxylesterase 5A 0.0301 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0301 1 1
Schistosoma mansoni acetylcholinesterase 0.0051 0.0769 0.0308
Echinococcus granulosus para nitrobenzyl esterase 0.0051 0.0769 0.0308
Echinococcus multilocularis neuroligin 0.0051 0.0769 0.0308
Trypanosoma cruzi cyclin, putative 0.0073 0.1584 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0051 0.0769 0.5
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0177 0.544 0.5212
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0226 0.7258 0.7258
Trypanosoma cruzi cyclin 6, putative 0.0073 0.1584 0.5
Entamoeba histolytica cyclin, putative 0.0073 0.1584 1
Toxoplasma gondii hypothetical protein 0.0033 0.0094 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0032 uM Inhibition of Cyclin B-cyclin-dependent kinase 1 ChEMBL. 15974571
IC50 (binding) = 0.0032 uM Inhibition of Cyclin B-cyclin-dependent kinase 1 ChEMBL. 15974571
IC50 (functional) = 0.13 uM In vitro inhibitory concentrationagainst cell proliferation in human HeLa (cervical adenocarcinoma) tumor cells ChEMBL. 15974571
IC50 (functional) = 0.13 uM In vitro inhibitory concentrationagainst cell proliferation in human HeLa (cervical adenocarcinoma) tumor cells ChEMBL. 15974571
IC50 (functional) = 0.91 uM In vitro inhibitory concentration against cell proliferation in human HCT-116 (colon carcinoma) tumor cells ChEMBL. 15974571
IC50 (functional) = 0.91 uM In vitro inhibitory concentration against cell proliferation in human HCT-116 (colon carcinoma) tumor cells ChEMBL. 15974571
IC50 (functional) = 0.97 uM In vitro inhibitory concentration against cell proliferation in human A375 (malignant melanoma),tumor cells ChEMBL. 15974571
IC50 (functional) = 0.97 uM In vitro inhibitory concentration against cell proliferation in human A375 (malignant melanoma),tumor cells ChEMBL. 15974571

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15974571

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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