Detailed information for compound 13677

Basic information

Technical information
  • TDR Targets ID: 13677
  • Name: (4-pentan-2-yloxy-1H-pyrazolo[3,4-b]pyridin-5 -yl)-phenylmethanone
  • MW: 309.362 | Formula: C18H19N3O2
  • H donors: 1 H acceptors: 3 LogP: 3.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(Oc1c(c[nH]c2c1cnn2)C(=O)c1ccccc1)C
  • InChi: 1S/C18H19N3O2/c1-3-7-12(2)23-17-14(10-19-18-15(17)11-20-21-18)16(22)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,20,21)
  • InChiKey: BSZDUPCLNVWIFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(1-methylbutoxy)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl-methanone
  • [4-(1-methylbutoxy)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone
  • (4-pentan-2-yloxy-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenyl-methanone
  • (4-pentan-2-yloxy-1H-pyrazolo[4,3-e]pyridin-5-yl)-phenylmethanone
  • [4-(1-methylbutoxy)-1H-pyrazolo[4,3-e]pyridin-5-yl]-phenyl-methanone
  • [4-(1-methylbutoxy)-1H-pyrazolo[4,3-e]pyridin-5-yl]-phenylmethanone
  • (4-pentan-2-yloxy-1H-pyrazolo[4,3-e]pyridin-5-yl)-phenyl-methanone
  • SQ-67563 Analog 11e

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin E2 Starlite/ChEMBL References
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
Echinococcus granulosus G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
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
Trichomonas vaginalis cyclins, 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
Leishmania donovani CYC2-like cyclin, 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, 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
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major 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 donovani cyclin 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
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
Entamoeba histolytica cyclin, putative 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
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
Schistosoma japonicum ko:K05868 cyclin B, putative 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
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 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
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
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
Schistosoma mansoni cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
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_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
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_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
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 cyclin B, 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
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
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
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
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
Entamoeba histolytica cyclin, putative 0.0172 0.1389 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.0489
Schistosoma mansoni cathepsin D (A01 family) 0.0164 0.1261 0.1095
Treponema pallidum sodium- and chloride- dependent transporter 0.0736 1 0.5
Plasmodium falciparum transporter, putative 0.0125 0.0667 0.2453
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0125 0.0667 0.0489
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Brugia malayi Cyclin C 0.0113 0.048 0.0298
Brugia malayi hypothetical protein 0.0125 0.0667 0.0489
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0125 0.0667 0.0489
Schistosoma mansoni cyclin B3 0.0247 0.2525 0.2382
Trypanosoma brucei mitotic cyclin 6 0.0172 0.1389 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0474 0.2624
Toxoplasma gondii hypothetical protein 0.0125 0.0667 0.5288
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Brugia malayi Cyclin, N-terminal domain containing protein 0.0172 0.1389 0.1225
Plasmodium falciparum plasmepsin VI 0.0164 0.1261 1
Loa Loa (eye worm) hypothetical protein 0.0736 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0125 0.0667 0.0489
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Loa Loa (eye worm) solute carrier family 6 member 4 0.0736 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0164 0.1261 1
Loa Loa (eye worm) hypothetical protein 0.0736 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.0489
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0164 0.1261 0.1095
Trichomonas vaginalis cyclins, putative 0.0172 0.1389 1
Trichomonas vaginalis cyclin B, putative 0.0172 0.1389 1
Echinococcus granulosus cyclin b3 0.0112 0.0474 0.0292
Toxoplasma gondii aspartyl protease ASP1 0.0164 0.1261 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0736 1 1
Echinococcus granulosus cyclin B 0.0172 0.1389 0.1225
Loa Loa (eye worm) hypothetical protein 0.0172 0.1389 0.1225
Onchocerca volvulus 0.0736 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0125 0.0667 0.0489
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0164 0.1261 0.1095
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.5288
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0164 0.1261 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.5288
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0125 0.0667 0.0489
Loa Loa (eye worm) serotonin transporter b 0.0736 1 1
Trichomonas vaginalis cyclin D, putative 0.0112 0.0474 0.2624
Echinococcus multilocularis cyclin 0.0113 0.048 0.0298
Schistosoma mansoni cyclin B 0.0172 0.1389 0.1225
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0172 0.1389 0.5
Echinococcus granulosus cyclin 0.0113 0.048 0.0298
Plasmodium falciparum plasmepsin II 0.0164 0.1261 1
Trichomonas vaginalis cyclins, putative 0.0172 0.1389 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0247 0.2525 0.2382
Echinococcus granulosus cyclins 0.0112 0.0474 0.0292
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0164 0.1261 0.1095
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Schistosoma mansoni g1/s-specific cyclin C 0.0113 0.048 0.0298
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0113 0.048 0.0298
Loa Loa (eye worm) cyclin domain-containing protein 0.0316 0.3585 0.3463
Trichomonas vaginalis cyclin B, putative 0.0112 0.0474 0.2624
Echinococcus multilocularis sodium and chloride dependent glycine 0.0125 0.0667 0.0489
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Echinococcus granulosus cyclins 0.0112 0.0474 0.0292
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0164 0.1261 0.8968
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Echinococcus granulosus serotonin transporter 0.0736 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0125 0.0667 0.0489
Loa Loa (eye worm) cyclin domain-containing protein 0.0189 0.1648 0.1489
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0113 0.048 0.0298
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0164 0.1261 0.1095
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Giardia lamblia G2/mitotic-specific cyclin B 0.0172 0.1389 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0172 0.1389 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Trypanosoma cruzi cyclin, putative 0.0172 0.1389 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.1261 0.1095
Echinococcus granulosus cyclins 0.0112 0.0474 0.0292
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0247 0.2525 0.2382
Echinococcus multilocularis cyclin b3 0.0112 0.0474 0.0292
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Loa Loa (eye worm) norepinephrine transporter 0.0736 1 1
Echinococcus multilocularis serotonin transporter 0.0736 1 1
Trichomonas vaginalis cyclin B, putative 0.0172 0.1389 1
Toxoplasma gondii hypothetical protein 0.0125 0.0667 0.5288
Onchocerca volvulus 0.0172 0.1389 0.0774
Trypanosoma cruzi cyclin 6, putative 0.0172 0.1389 0.5
Echinococcus granulosus cyclins 0.0112 0.0474 0.0292
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Brugia malayi Cyclin, N-terminal domain containing protein 0.0189 0.1648 0.1489
Echinococcus granulosus sodium and chloride dependent glycine 0.0125 0.0667 0.0489
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0247 0.2525 0.2382
Schistosoma mansoni cyclins 0.0112 0.0474 0.0292
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.0489
Schistosoma mansoni sodium/chloride dependent transporter 0.0736 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0125 0.0667 0.0489
Trichomonas vaginalis cyclin B, putative 0.0172 0.1389 1
Loa Loa (eye worm) hypothetical protein 0.0736 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0164 0.1261 0.1095
Loa Loa (eye worm) hypothetical protein 0.0172 0.1389 0.1225
Schistosoma mansoni sodium-dependent amino acid transporter 0.0125 0.0667 0.0489
Brugia malayi Cyclin, N-terminal domain containing protein 0.0316 0.3585 0.3463
Echinococcus multilocularis sodium and chloride dependent glycine 0.0125 0.0667 0.0489
Trichomonas vaginalis cyclins, putative 0.0172 0.1389 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0125 0.0667 0.0489
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Plasmodium vivax plasmepsin IV, putative 0.0164 0.1261 1
Loa Loa (eye worm) cyclin C 0.0113 0.048 0.0298
Leishmania major cyclin 0.0172 0.1389 0.5
Echinococcus granulosus cyclins 0.0112 0.0474 0.0292
Trichomonas vaginalis cyclin B3, putative 0.0112 0.0474 0.2624
Echinococcus multilocularis cyclins 0.0112 0.0474 0.0292
Plasmodium falciparum plasmepsin I 0.0164 0.1261 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0247 0.2525 0.2382
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.5288
Schistosoma mansoni sodium/chloride dependent transporter 0.0126 0.0684 0.0506
Echinococcus granulosus cyclin B3 1 0.0112 0.0474 0.0292
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Plasmodium falciparum amino acid transporter, putative 0.0125 0.0667 0.2453
Brugia malayi Cyclin, N-terminal domain containing protein 0.0172 0.1389 0.1225
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.0489
Echinococcus granulosus sodium and chloride dependent glycine 0.0125 0.0667 0.0489
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0125 0.0667 0.0489
Trypanosoma cruzi cyclin, putative 0.0172 0.1389 0.5
Plasmodium falciparum plasmepsin IV 0.0164 0.1261 1
Echinococcus multilocularis cyclin B 0.0172 0.1389 0.1225
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0125 0.0667 0.0489
Trichomonas vaginalis cyclins, putative 0.0172 0.1389 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0667 0.0489
Trichomonas vaginalis cyclins, putative 0.0112 0.0474 0.2624
Trichomonas vaginalis cyclin A, putative 0.0172 0.1389 1
Trichomonas vaginalis cyclin B, putative 0.0172 0.1389 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0125 0.0667 0.0489
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0125 0.0667 0.5
Trichomonas vaginalis cyclin D, putative 0.0112 0.0474 0.2624
Echinococcus multilocularis cyclin B3 1 0.0112 0.0474 0.0292

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.31 uM Inhibitory concentration of the compound against CDK1/cyclin B was determined ChEMBL. 12643928
IC50 (binding) = 0.31 uM Inhibitory concentration of the compound against CDK1/cyclin B was determined ChEMBL. 12643928
IC50 (binding) = 0.52 uM In vitro inhibition of human CDK2/cyclin E. ChEMBL. 12643928
IC50 (binding) = 0.52 uM In vitro inhibition of human CDK2/cyclin E. ChEMBL. 12643928

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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