Detailed information for compound 213623

Basic information

Technical information
  • TDR Targets ID: 213623
  • Name: 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino ]benzenesulfonamide
  • MW: 402.471 | Formula: C18H22N6O3S
  • H donors: 3 H acceptors: 5 LogP: 3.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
  • InChi: 1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
  • InChiKey: BKDUVKJYBJDZQW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
  • N76
  • O6-Cyclohexylmethylguanine deriv. 33

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
Homo sapiens cyclin A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

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 cyclins 0.0064 0.0327 0.0919
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0082 0.0757 0.0757
Plasmodium falciparum cyclin 0.0064 0.0327 0.5
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Schistosoma mansoni cyclin B 0.0124 0.1768 0.4972
Echinococcus granulosus cyclins 0.0064 0.0327 0.0919
Entamoeba histolytica cyclin, putative 0.0124 0.1768 1
Trypanosoma brucei mitotic cyclin 6 0.0124 0.1768 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0089 0.0917 0.258
Echinococcus granulosus sodium channel protein 0.0154 0.2495 0.7015
Trypanosoma cruzi cyclin, putative 0.0124 0.1768 0.5
Trichomonas vaginalis cyclin B, putative 0.0124 0.1768 1
Trichomonas vaginalis cyclin B, putative 0.0124 0.1768 1
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Echinococcus multilocularis sodium channel protein 0.0154 0.2495 0.7015
Onchocerca volvulus 0.0124 0.1768 1
Trichomonas vaginalis cyclins, putative 0.0075 0.0596 0.1865
Trichomonas vaginalis cyclins, putative 0.0124 0.1768 1
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Echinococcus granulosus cyclins 0.0064 0.0327 0.0919
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0082 0.0757 0.213
Echinococcus multilocularis cyclin B 0.0124 0.1768 0.4972
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0082 0.0757 0.213
Echinococcus multilocularis cyclin b3 0.0064 0.0327 0.0919
Loa Loa (eye worm) hypothetical protein 0.006 0.0223 0.0223
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.041 0.0576
Trypanosoma cruzi cyclin, putative 0.0124 0.1768 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.1768 0.1768
Trichomonas vaginalis cyclin B, putative 0.0124 0.1768 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0124 0.1768 0.5
Echinococcus granulosus cyclin B3 1 0.0064 0.0327 0.0919
Brugia malayi Cyclin, N-terminal domain containing protein 0.0124 0.1768 0.1768
Brugia malayi Cyclin, N-terminal domain containing protein 0.0124 0.1768 0.1768
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Brugia malayi Cyclin, N-terminal domain containing protein 0.0199 0.3556 0.3556
Schistosoma mansoni voltage-gated potassium channel 0.0089 0.0917 0.258
Trypanosoma cruzi cyclin 6, putative 0.0124 0.1768 0.5
Schistosoma mansoni cyclins 0.0064 0.0327 0.0919
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Trichomonas vaginalis cyclin A, putative 0.0124 0.1768 1
Echinococcus granulosus cyclins 0.0064 0.0327 0.0919
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Trichomonas vaginalis cyclins, putative 0.0124 0.1768 1
Echinococcus multilocularis cyclins 0.0064 0.0327 0.0919
Loa Loa (eye worm) hypothetical protein 0.0073 0.0527 0.0527
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0082 0.0757 0.0757
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.041 0.0576
Trichomonas vaginalis cyclins, putative 0.0124 0.1768 1
Echinococcus granulosus cyclin b3 0.0064 0.0327 0.0919
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0154 0.2495 1
Trichomonas vaginalis cyclins, putative 0.0124 0.1768 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0199 0.3556 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0154 0.2495 0.7015
Schistosoma mansoni cyclin B3 0.0199 0.3556 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0199 0.3556 1
Echinococcus granulosus cyclins 0.0064 0.0327 0.0919
Loa Loa (eye worm) hypothetical protein 0.0467 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0199 0.3556 0.3556
Loa Loa (eye worm) hypothetical protein 0.0124 0.1768 0.1768
Brugia malayi sulfakinin receptor protein 0.0467 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0124 0.1768 1
Echinococcus multilocularis cyclin B3 1 0.0064 0.0327 0.0919
Echinococcus granulosus cyclin B 0.0124 0.1768 0.4972
Trichomonas vaginalis cyclin B, putative 0.0124 0.1768 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.21 uM Inhibition of cyclin-dependent kinase 2-cyclin A3 (CDK2) ChEMBL. 15239650
IC50 (binding) = 0.21 uM Inhibition of cyclin-dependent kinase 2-cyclin A3 (CDK2) ChEMBL. 15239650
IC50 (binding) = 0.24 uM Inhibitory activity against cyclin-dependent kinase 1-cyclin B. ChEMBL. 15239650
IC50 (binding) = 0.24 uM Inhibitory activity against cyclin-dependent kinase 1-cyclin B. ChEMBL. 15239650

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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