Detailed information for compound 332653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.744 | Formula: C21H17Cl3N4O2
  • H donors: 2 H acceptors: 3 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccccc1CO)c1c(Cl)cc(cc1Cl)Cl
  • InChi: 1S/C21H17Cl3N4O2/c1-2-16-18-20(28(27-16)19-14(23)8-13(22)9-15(19)24)25-17(26-21(18)30)7-11-5-3-4-6-12(11)10-29/h3-6,8-9,29H,2,7,10H2,1H3,(H,25,26,30)
  • InChiKey: TYIGVUBZPQNYTD-UHFFFAOYSA-N  

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 D1 Starlite/ChEMBL References
Homo sapiens cyclin B2 Starlite/ChEMBL References
Homo sapiens cyclin B3 Starlite/ChEMBL References
Homo sapiens cyclin E2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, 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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B 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
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 cyclin B, 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
Schistosoma japonicum ko:K05868 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
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cyclin 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
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin 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
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
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
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
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
Trypanosoma cruzi cyclin, putative 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
Echinococcus granulosus cyclin B 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
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum cyclin 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 mitotic cyclin 6 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
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_134175 All targets in OG5_134175
Leishmania donovani 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
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cyclin 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
Schistosoma japonicum ko:K05868 cyclin B, putative 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
Cryptosporidium hominis mitotic cyclin-CYC2 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
Leishmania braziliensis 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
Leishmania mexicana 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
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
Onchocerca volvulus 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
Trichomonas vaginalis cyclin A, 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
Trichomonas vaginalis cyclin B, putative 0.0116 0.1735 1
Trichomonas vaginalis cyclin B, putative 0.0116 0.1735 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0059 0 0.5
Toxoplasma gondii hypothetical protein 0.0065 0.0182 0.5
Trichomonas vaginalis cyclin B, putative 0.0116 0.1735 1
Schistosoma mansoni cyclin B3 0.022 0.4934 0.8423
Trichomonas vaginalis cyclins, putative 0.0116 0.1735 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.4226 0.4226
Echinococcus multilocularis serotonin receptor 0.025 0.5857 1
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394
Trichomonas vaginalis cyclins, putative 0.0116 0.1735 1
Echinococcus granulosus cyclin b3 0.0086 0.0816 0.1394
Trichomonas vaginalis cyclin A, putative 0.0116 0.1735 1
Trichomonas vaginalis cyclins, putative 0.0116 0.1735 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1735 0.1735
Echinococcus multilocularis cyclin B3 1 0.0086 0.0816 0.1394
Brugia malayi Cyclin, N-terminal domain containing protein 0.022 0.4934 0.4934
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394
Echinococcus granulosus cyclin B3 1 0.0086 0.0816 0.1394
Onchocerca volvulus 0.0116 0.1735 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1735 0.1735
Trichomonas vaginalis cyclins, putative 0.0116 0.1735 1
Echinococcus granulosus cyclin B 0.0116 0.1735 0.2963
Echinococcus multilocularis serotonin receptor 0.025 0.5857 1
Echinococcus multilocularis cyclin b3 0.0086 0.0816 0.1394
Trypanosoma brucei C-8 sterol isomerase, putative 0.0385 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0116 0.1735 0.1735
Entamoeba histolytica cyclin, putative 0.0116 0.1735 1
Schistosoma mansoni cyclin B 0.0116 0.1735 0.2963
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0385 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.022 0.4934 0.4934
Plasmodium falciparum cyclin 0.0086 0.0816 0.5
Echinococcus multilocularis cyclin B 0.0116 0.1735 0.2963
Giardia lamblia G2/mitotic-specific cyclin B 0.0116 0.1735 1
Trichomonas vaginalis cyclin B, putative 0.0116 0.1735 1
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Echinococcus granulosus cyclins 0.0086 0.0816 0.1394
Echinococcus granulosus biogenic amine 5HT receptor 0.025 0.5857 1
Leishmania major C-8 sterol isomerase-like protein 0.0385 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0116 0.1735 0.1735
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394
Echinococcus granulosus cyclins 0.0086 0.0816 0.1394
Echinococcus granulosus cyclins 0.0086 0.0816 0.1394
Echinococcus granulosus G2:mitotic specific cyclin B3 0.022 0.4934 0.8423
Loa Loa (eye worm) hypothetical protein 0.025 0.5857 0.5857
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.022 0.4934 0.8423
Loa Loa (eye worm) hypothetical protein 0.025 0.5857 0.5857
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394
Schistosoma mansoni cyclins 0.0086 0.0816 0.1394
Echinococcus granulosus cyclins 0.0086 0.0816 0.1394
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394
Schistosoma mansoni biogenic amine (5HT) receptor 0.025 0.5857 1
Echinococcus granulosus cyclins 0.0086 0.0816 0.1394
Echinococcus multilocularis cyclins 0.0086 0.0816 0.1394

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM Inhibition of Cyclin-dependent kinase 2-cyclin E ChEMBL. 15537345
IC50 (binding) = 0.02 uM Inhibition of Cyclin-dependent kinase 2-cyclin E ChEMBL. 15537345
IC50 (binding) > 0.27 uM Inhibition of Cyclin-dependent kinase 1-cyclin B ChEMBL. 15537345
IC50 (binding) > 0.27 uM Inhibition of Cyclin-dependent kinase 1-cyclin B ChEMBL. 15537345
IC50 (functional) = 0.49 uM Inhibition of human colon carcinoma cell (HCT116) proliferation ChEMBL. 15537345
IC50 (functional) = 0.49 uM Inhibition of human colon carcinoma cell (HCT116) proliferation ChEMBL. 15537345
IC50 (binding) = 2.9 uM Inhibition of Cyclin-dependent kinase 4-cyclin D1 ChEMBL. 15537345
IC50 (binding) = 2.9 uM Inhibition of Cyclin-dependent kinase 4-cyclin D1 ChEMBL. 15537345

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15537345

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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