Detailed information for compound 1256218

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.554 | Formula: C25H34FN3O3
  • H donors: 2 H acceptors: 2 LogP: 3.02 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H](c1ccc(cc1)F)C[C@@H](C(=O)NO)CCN1CCN(CC1)CCc1ccccc1
  • InChi: 1S/C25H34FN3O3/c1-32-24(21-7-9-23(26)10-8-21)19-22(25(30)27-31)12-14-29-17-15-28(16-18-29)13-11-20-5-3-2-4-6-20/h2-10,22,24,31H,11-19H2,1H3,(H,27,30)/t22-,24+/m0/s1
  • InChiKey: JIBIPYGNBCVWPR-LADGPHEKSA-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
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0061 0.0318 0.0318
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0043 0.0177 0.0088
Trichomonas vaginalis CMGC family protein kinase 0.008 0.0464 0.015
Plasmodium vivax casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.008 0.0464 0.015
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0039 0.0146 0.0057
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0377 0.2754 0.2516
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.008 0.0464 0.015
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Brugia malayi Protein kinase domain containing protein 0.0516 0.3826 0.3826
Brugia malayi Protein kinase domain containing protein 0.0505 0.3742 0.3742
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0132 0.0863 0.0563
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0198 0.1378 0.1278
Echinococcus granulosus cyclin dependent kinase 5 0.0061 0.0318 0.0231
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0198 0.1378 0.1378
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Echinococcus granulosus tyrosine protein kinase Blk 0.0039 0.0146 0.0057
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.008 0.0464 0.015
Entamoeba histolytica casein kinase, putative 0.1317 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0198 0.1378 0.1278
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.1317 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0043 0.0177 0.0063
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0061 0.0318 0.0017
Schistosoma mansoni casein kinase II beta subunit 0.0377 0.2754 0.2623
Loa Loa (eye worm) Csnk2b protein 0.0377 0.2754 0.2754
Trichomonas vaginalis cyclins, putative 0.0132 0.0863 0.0563
Brugia malayi protein-tyrosine kinase 0.0039 0.0146 0.0146
Echinococcus granulosus tyrosine protein kinase Fyn 0.0043 0.0177 0.0088
Trypanosoma cruzi cyclin, putative 0.0132 0.0863 0.0563
Echinococcus multilocularis cyclin B 0.0132 0.0863 0.0757
Brugia malayi Protein kinase domain containing protein 0.0061 0.0318 0.0318
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Trichomonas vaginalis protein kinase ck2-beta, putative 0.011 0.0698 0.0392
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0266 0.0266
Giardia lamblia G2/mitotic-specific cyclin B 0.0132 0.0863 0.0563
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Brugia malayi SRC-1 0.0043 0.0177 0.0177
Trichomonas vaginalis cyclin B3, putative 0.0077 0.0446 0.0131
Leishmania major protein kinase, putative 0.008 0.0464 0.015
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.1317 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0377 0.2754 0.638
Onchocerca volvulus 0.0516 0.3826 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0061 0.0318 0.0206
Entamoeba histolytica cyclin, putative 0.0077 0.0446 0.0335
Trichomonas vaginalis cyclins, putative 0.0132 0.0863 0.0563
Schistosoma mansoni serine/threonine protein kinase 0.008 0.0464 0.0292
Echinococcus granulosus cyclins 0.0077 0.0446 0.0359
Schistosoma mansoni serine/threonine protein kinase 0.008 0.0464 0.0292
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0377 0.2754 0.2528
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Echinococcus multilocularis tyrosine protein kinase Srms 0.0039 0.0146 0.0032
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Echinococcus granulosus dual specificity protein kinase clk2 0.008 0.0464 0.0377
Plasmodium falciparum casein kinase II beta chain 0.0377 0.2754 0.2516
Loa Loa (eye worm) TK protein kinase 0.0039 0.0146 0.0146
Loa Loa (eye worm) casein kinase II 0.011 0.0698 0.0698
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.008 0.0464 0.0167
Echinococcus multilocularis tyrosine protein kinase Blk 0.0039 0.0146 0.0032
Trypanosoma brucei Casein kinase II 0.1317 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0057 0.0288 0.02
Loa Loa (eye worm) IKK protein kinase 0.0516 0.3826 0.3826
Brugia malayi Cyclin, N-terminal domain containing protein 0.0276 0.1977 0.1977
Echinococcus granulosus cyclins 0.0077 0.0446 0.0359
Echinococcus granulosus cyclins 0.0077 0.0446 0.0359
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.011 0.0698 0.059
Plasmodium falciparum protein serine/threonine kinase-1 0.008 0.0464 0.015
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.0446 0.0131
Trypanosoma cruzi cyclin 6, putative 0.0132 0.0863 0.0563
Trypanosoma brucei mitotic cyclin 6 0.0132 0.0863 0.0563
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0199 0.1381 0.1281
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Trichomonas vaginalis cyclin A, putative 0.0132 0.0863 0.0563
Echinococcus granulosus cyclin b3 0.0077 0.0446 0.0359
Echinococcus granulosus cyclins 0.0077 0.0446 0.0359
Trichomonas vaginalis cyclin B, putative 0.0132 0.0863 0.0563
Echinococcus multilocularis 0.0065 0.0353 0.0241
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.011 0.0698 0.059
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0043 0.0177 0.0088
Echinococcus multilocularis cyclin dependent kinase 1 0.0061 0.0318 0.0206
Loa Loa (eye worm) hypothetical protein 0.0065 0.0353 0.0353
Trichomonas vaginalis protein kinase ck2-beta, putative 0.011 0.0698 0.0392
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Toxoplasma gondii ck2 beta subunit 0.0377 0.2754 0.2528
Echinococcus multilocularis cyclin B3 1 0.0077 0.0446 0.0335
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0061 0.0318 0.0318
Schistosoma mansoni cyclin B 0.0132 0.0863 0.0698
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0043 0.0177 0.0063
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0377 0.2754 0.2516
Trichomonas vaginalis cyclins, putative 0.0073 0.041 0.0095
Echinococcus granulosus tyrosine protein kinase HCK 0.0034 0.0115 0.0025
Loa Loa (eye worm) hypothetical protein 0.0132 0.0863 0.0863
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Echinococcus multilocularis death associated protein kinase 1 0.0899 0.6776 0.6738
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Trichomonas vaginalis cyclin B, putative 0.0077 0.0446 0.0131
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0198 0.1378 0.1378
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0043 0.0177 0.0063
Giardia lamblia Casein kinase II beta chain 0.0377 0.2754 0.2516
Leishmania major cyclin 0.0132 0.0863 0.0563
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Giardia lamblia Casein kinase II beta chain 0.011 0.0698 0.0392
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0505 0.3742 0.9716
Schistosoma mansoni cyclin B3 0.0199 0.1381 0.1225
Loa Loa (eye worm) hypothetical protein 0.0132 0.0863 0.0863
Leishmania major casein kinase II, putative 0.1317 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0199 0.1381 0.1381
Trypanosoma cruzi cyclin, putative 0.0132 0.0863 0.0563
Echinococcus granulosus tyrosine protein kinase Src64B 0.0043 0.0177 0.0088
Trypanosoma brucei Casein kinase II subunit beta, putative 0.0377 0.2754 0.2516
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0199 0.1381 0.1303
Echinococcus multilocularis cyclin dependent kinase 0.0061 0.0318 0.0206
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0377 0.2754 0.267
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Brugia malayi cell division control protein 2 homolog 0.0061 0.0318 0.0318
Echinococcus granulosus tyrosine protein kinase Src42A 0.0043 0.0177 0.0088
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0177 0.0063
Loa Loa (eye worm) CMGC/CLK protein kinase 0.008 0.0464 0.0464
Trypanosoma cruzi casein kinase II, putative 0.1317 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0377 0.2754 0.638
Toxoplasma gondii CMGC kinase, CK2 family 0.1317 1 1
Leishmania major protein kinase, putative 0.008 0.0464 0.015
Schistosoma mansoni cyclins 0.0077 0.0446 0.0273
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Schistosoma mansoni serine/threonine protein kinase 0.0061 0.0318 0.0144
Echinococcus multilocularis cyclin dependent kinase 5 0.0061 0.0318 0.0206
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Schistosoma mansoni serine/threonine protein kinase 0.0198 0.1378 0.1222
Giardia lamblia Cyclin A 0.0077 0.0446 0.0131
Plasmodium falciparum casein kinase 2, alpha subunit 0.1317 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0036 0.0126 0.0011
Loa Loa (eye worm) cyclin domain-containing protein 0.0276 0.1977 0.1977
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0505 0.3742 0.3742
Entamoeba histolytica cyclin family protein 0.0077 0.0446 0.0335
Brugia malayi Cyclin, N-terminal domain containing protein 0.0132 0.0863 0.0863
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Loa Loa (eye worm) cyclin domain-containing protein 0.0199 0.1381 0.1381
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Trichomonas vaginalis cyclin B, putative 0.0132 0.0863 0.0563
Giardia lamblia Hypothetical protein 0.0077 0.0446 0.0131
Giardia lamblia Kinase, CMGC CLK 0.008 0.0464 0.015
Brugia malayi casein kinase II, putaitve 0.011 0.0698 0.0698
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0146 0.0032
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0505 0.3742 0.367
Trichomonas vaginalis cyclins, putative 0.0077 0.0446 0.0131
Echinococcus multilocularis casein kinase ii subunit beta 0.0377 0.2754 0.267
Trichomonas vaginalis cyclin D, putative 0.0077 0.0446 0.0131
Echinococcus granulosus cyclins 0.0077 0.0446 0.0359
Schistosoma mansoni protein kinase 0.1317 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0061 0.0318 0.0144
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0043 0.0177 0.0063
Loa Loa (eye worm) hypothetical protein 0.0047 0.0208 0.0208
Echinococcus granulosus casein kinase ii subunit alpha 0.1317 1 1
Plasmodium vivax casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Echinococcus multilocularis dual specificity protein kinase clk2 0.008 0.0464 0.0353
Echinococcus granulosus tyrosine protein kinase Fyn 0.0043 0.0177 0.0088
Echinococcus granulosus tyrosine protein kinase Src42A 0.0036 0.0126 0.0036
Plasmodium falciparum casein kinase II beta chain 0.0377 0.2754 0.2516
Trichomonas vaginalis cyclins, putative 0.0132 0.0863 0.0563
Entamoeba histolytica cell division protein kinase 2, putative 0.0061 0.0318 0.0206
Echinococcus granulosus cyclin dependent kinase 0.0061 0.0318 0.0231
Plasmodium falciparum cyclin 0.0077 0.0446 0.0131
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Loa Loa (eye worm) SRC-1 0.0043 0.0177 0.0177
Schistosoma mansoni serine/threonine protein kinase 0.0505 0.3742 0.3629
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0043 0.0177 0.0088
Plasmodium vivax serine/threonine kinase-1, putative 0.008 0.0464 0.015
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Trichomonas vaginalis cyclin B, putative 0.0132 0.0863 0.0563
Brugia malayi Protein kinase domain containing protein 0.008 0.0464 0.0464
Trichomonas vaginalis cyclins, putative 0.0132 0.0863 0.0563
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0061 0.0318 0.0231
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0198 0.1378 0.13
Brugia malayi Csnk2b protein 0.0377 0.2754 0.2754
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0177 0.0063
Echinococcus granulosus cyclin dependent kinase 1 0.0061 0.0318 0.0231
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0505 0.3742 0.3742
Entamoeba histolytica cell division protein kinase 2, putative 0.0061 0.0318 0.0206
Echinococcus multilocularis casein kinase ii subunit alpha 0.1317 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0061 0.0318 0.0318
Entamoeba histolytica cyclin family protein 0.0077 0.0446 0.0335
Trichomonas vaginalis casein kinase II beta chain, putative 0.0377 0.2754 0.2516
Trypanosoma cruzi CYC2-like cyclin, putative 0.0132 0.0863 0.0563
Echinococcus granulosus cyclin B3 1 0.0077 0.0446 0.0359
Trichomonas vaginalis cyclin B, putative 0.0132 0.0863 0.0563
Echinococcus granulosus casein kinase ii subunit beta 0.0377 0.2754 0.2688
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.008 0.0464 0.015
Trichomonas vaginalis casein kinase II beta chain, putative 0.011 0.0698 0.0392
Echinococcus multilocularis cyclin b3 0.0077 0.0446 0.0335
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0377 0.2754 0.2516
Trichomonas vaginalis cyclin D, putative 0.0077 0.0446 0.0131
Trichomonas vaginalis CMGC family protein kinase 0.1317 1 1
Plasmodium vivax unspecified product 0.1317 1 1
Entamoeba histolytica protein kinase domain containing protein 0.1317 1 1
Entamoeba histolytica cyclin, putative 0.0132 0.0863 0.0757
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.008 0.0464 0.015
Echinococcus granulosus cyclin B 0.0132 0.0863 0.078
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0505 0.3742 0.3742
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0505 0.3742 0.3686
Echinococcus granulosus tyrosine kinase 0.0039 0.0146 0.0057
Echinococcus granulosus hypothetical protein 0.0065 0.0353 0.0266
Giardia lamblia Kinase, CMGC CK2 0.1317 1 1
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Loa Loa (eye worm) TK protein kinase 0.0034 0.0115 0.0115
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0377 0.2754 0.267
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0043 0.0177 0.0063
Echinococcus multilocularis cyclins 0.0077 0.0446 0.0335
Brugia malayi Cyclin, N-terminal domain containing protein 0.0132 0.0863 0.0863
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0377 0.2754 0.267
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0043 0.0177 0.0063
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.008 0.0464 0.015
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0177 0.0063

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 118 nM Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay ChEMBL. 20864339

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

No literature references available for this target.

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