Detailed information for compound 1575904

Basic information

Technical information
  • TDR Targets ID: 1575904
  • Name: (4R)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridi n-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
  • MW: 411.544 | Formula: C22H33N7O
  • H donors: 3 H acceptors: 5 LogP: 3.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H](C(C(C)(C)C)O)Nc1nc(NCc2cccnc2)c2c(n1)n(cn2)C(C)C
  • InChi: 1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m1/s1
  • InChiKey: XHPNYYOUZWOWNT-PYUWXLGESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R)-4-[[9-isopropyl-6-(3-pyridylmethylamino)purin-2-yl]amino]-2,2-dimethyl-hexan-3-ol
  • (4R)-4-[[9-isopropyl-6-(3-pyridylmethylamino)-2-purinyl]amino]-2,2-dimethylhexan-3-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin-dependent kinase 7 References
Homo sapiens cyclin H Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 References
Homo sapiens cyclin E1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_129254 All targets in OG5_129254
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum expressed protein Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin H, putative Get druggable targets OG5_129254 All targets in OG5_129254
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129254 All targets in OG5_129254
Echinococcus granulosus cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans cyclin Get druggable targets OG5_129254 All targets in OG5_129254
Entamoeba histolytica hypothetical protein Get druggable targets OG5_129254 All targets in OG5_129254
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans cyclin Get druggable targets OG5_129254 All targets in OG5_129254
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium parvum cyclin domain protein, possible cyclin H Get druggable targets OG5_129254 All targets in OG5_129254
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cyclin-dependent kinase 7 homolog Get druggable targets OG5_129224 All targets in OG5_129224
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_129254 All targets in OG5_129254
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum cyclin cyclin H 270 aa 253 aa 22.1 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 7 346 aa 311 aa 32.5 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 3 305 aa 303 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0498 0.0766 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0311 0.0437 0.0437
Trichomonas vaginalis cyclins, putative 0.0121 0.0101 0.3418
Loa Loa (eye worm) cyclin domain-containing protein 0.0311 0.0437 0.0437
Mycobacterium leprae PROBABLE HYDROLASE 0.0064 0.0001 0.5
Onchocerca volvulus 0.0498 0.0766 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0498 0.0766 0.0766
Trichomonas vaginalis cyclin B, putative 0.0121 0.0101 0.3418
Onchocerca volvulus 0.0498 0.0766 1
Schistosoma mansoni choline o-acyltransferase 0.0498 0.0766 0.7114
Trypanosoma cruzi hypothetical protein, conserved 0.0498 0.0766 0.1638
Echinococcus granulosus cyclin B3 1 0.0091 0.0048 0.0103
Brugia malayi Integrin alpha pat-2 precursor 0.0149 0.0151 0.0151
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0064 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.5727 1 1
Mycobacterium ulcerans hydrolase 0.0064 0.0001 0.5
Echinococcus granulosus cyclins 0.0091 0.0048 0.0103
Giardia lamblia Cyclin A 0.0091 0.0048 0.4768
Echinococcus multilocularis cyclin b3 0.0091 0.0048 0.0103
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2713 0.4678 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0121 0.0101 0.0216
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0126 0.011 0.1017
Schistosoma mansoni integrin alpha 0.0149 0.0151 0.1403
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Loa Loa (eye worm) hypothetical protein 0.0121 0.0101 0.0101
Trichomonas vaginalis cyclin B3, putative 0.0091 0.0048 0.163
Trichomonas vaginalis cyclins, putative 0.0121 0.0101 0.3418
Brugia malayi Cyclin, N-terminal domain containing protein 0.0121 0.0101 0.0101
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0091 0.0048 0.0103
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0498 0.0766 1
Echinococcus multilocularis cyclin dependent kinase 7 0.0095 0.0056 0.0119
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Trichomonas vaginalis cyclin B, putative 0.0091 0.0048 0.163
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0498 0.0766 1
Echinococcus multilocularis cyclin B 0.0121 0.0101 0.0216
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Echinococcus multilocularis cyclin 0.0108 0.0078 0.0166
Trichomonas vaginalis cyclin B, putative 0.0121 0.0101 0.3418
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0498 0.0766 0.1638
Echinococcus granulosus cyclin 0.0108 0.0078 0.0166
Entamoeba histolytica cyclin, putative 0.0121 0.0101 1
Trypanosoma cruzi hypothetical protein, conserved 0.0498 0.0766 0.1638
Leishmania major carnitine/choline acetyltransferase, putative 0.0498 0.0766 0.1638
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.2713 0.4678 1
Echinococcus granulosus cyclin B 0.0121 0.0101 0.0216
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2713 0.4678 1
Onchocerca volvulus 0.0498 0.0766 1
Onchocerca volvulus Matrilysin homolog 0.0117 0.0095 0.1001
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0498 0.0766 0.1638
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0498 0.0766 0.1638
Brugia malayi Matrixin family protein 0.0128 0.0114 0.0114
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0498 0.0766 1
Trypanosoma cruzi cyclin, putative 0.0121 0.0101 0.0216
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.0048 0.163
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0064 0.0001 0.0001
Echinococcus multilocularis microtubule associated protein 2 0.0674 0.1077 0.2302
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.2713 0.4678 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0121 0.0101 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.2713 0.4678 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0498 0.0766 0.0766
Entamoeba histolytica cyclin family protein 0.0091 0.0048 0.3242
Trichomonas vaginalis cyclin D, putative 0.0091 0.0048 0.163
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0108 0.0078 0.0166
Echinococcus granulosus microtubule associated protein 2 0.0674 0.1077 0.2302
Loa Loa (eye worm) hypothetical protein 0.0113 0.0087 0.0087
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0246 0.0246
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0498 0.0766 0.1638
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Plasmodium falciparum cyclin 0.0091 0.0048 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0121 0.0101 0.0101
Onchocerca volvulus 0.0231 0.0296 0.3697
Entamoeba histolytica cyclin family protein 0.0091 0.0048 0.3242
Loa Loa (eye worm) matrixin family protein 0.0117 0.0095 0.0095
Schistosoma mansoni choline o-acyltransferase 0.0498 0.0766 0.7114
Brugia malayi Choline O-acetyltransferase 0.0498 0.0766 0.0766
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0091 0.0048 0.0103
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0498 0.0766 0.0766
Leishmania major carnitine palmitoyltransferase-like protein 0.0498 0.0766 0.1638
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0498 0.0766 0.0766
Entamoeba histolytica cyclin, putative 0.0091 0.0048 0.3242
Brugia malayi cyclin-dependent kinase 7 homolog 0.0095 0.0056 0.0056
Trichomonas vaginalis cyclin D, putative 0.0091 0.0048 0.163
Loa Loa (eye worm) hypothetical protein 0.0064 0.0001 0.0001
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Onchocerca volvulus 0.0121 0.0101 0.1086
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0192 0.0227 0.0486
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0498 0.0766 0.1638
Echinococcus multilocularis integrin alpha ps 0.0067 0.0006 0.0012
Trichomonas vaginalis cyclin A, putative 0.0121 0.0101 0.3418
Toxoplasma gondii hypothetical protein 0.0065 0.0003 1
Echinococcus granulosus cyclin b3 0.0091 0.0048 0.0103
Loa Loa (eye worm) hypothetical protein 0.0082 0.0033 0.0033
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0498 0.0766 0.1638
Echinococcus multilocularis cyclin B3 1 0.0091 0.0048 0.0103
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Schistosoma mansoni cyclin B 0.0121 0.0101 0.0939
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0113 0.0087 0.0087
Trypanosoma cruzi hypothetical protein, conserved 0.0498 0.0766 0.1638
Echinococcus granulosus choline O acetyltransferase 0.0498 0.0766 0.1638
Echinococcus granulosus cyclins 0.0091 0.0048 0.0103
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0108 0.0078 0.0166
Trypanosoma cruzi hypothetical protein, conserved 0.0498 0.0766 0.1638
Loa Loa (eye worm) choline O-acetyltransferase 0.0498 0.0766 0.0766
Echinococcus multilocularis cyclins 0.0091 0.0048 0.0103
Loa Loa (eye worm) cyclin C 0.0108 0.0078 0.0078
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0498 0.0766 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0091 0.0048 0.0048
Loa Loa (eye worm) matrixin family protein 0.0128 0.0114 0.0114
Trypanosoma cruzi CYC2-like cyclin, putative 0.0121 0.0101 0.0216
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.0095 0.1001
Echinococcus granulosus integrin alpha 3 0.0114 0.009 0.0192
Trypanosoma cruzi hypothetical protein, conserved 0.0498 0.0766 0.1638
Schistosoma mansoni cyclins 0.0091 0.0048 0.0448
Trichomonas vaginalis cyclin H, putative 0.0077 0.0023 0.0772
Echinococcus granulosus integrin alpha ps 0.0067 0.0006 0.0012
Loa Loa (eye worm) cyclin domain-containing protein 0.0184 0.0213 0.0213
Trichomonas vaginalis cyclins, putative 0.0121 0.0101 0.3418
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0498 0.0766 0.1638
Loa Loa (eye worm) hypothetical protein 0.0117 0.0095 0.0095
Leishmania major cyclin 0.0121 0.0101 0.0216
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0095 0.0056 0.0056
Echinococcus granulosus cyclins 0.0091 0.0048 0.0103
Trichomonas vaginalis cyclin B, putative 0.0121 0.0101 0.3418
Echinococcus granulosus cyclins 0.0091 0.0048 0.0103
Loa Loa (eye worm) cyclin domain-containing protein 0.0091 0.0048 0.0048
Trichomonas vaginalis cyclins, putative 0.0121 0.0101 0.3418
Brugia malayi Cyclin, N-terminal domain containing protein 0.0184 0.0213 0.0213
Brugia malayi Hemopexin family protein 0.0075 0.002 0.002
Echinococcus granulosus cyclin dependent kinase 7 0.0095 0.0056 0.0119
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0498 0.0766 0.0766
Schistosoma mansoni cyclin B3 0.0091 0.0048 0.0448
Loa Loa (eye worm) integrin alpha pat-2 0.023 0.0294 0.0294
Brugia malayi Choline O-acetyltransferase 0.0498 0.0766 0.0766
Giardia lamblia Hypothetical protein 0.0091 0.0048 0.4768
Brugia malayi Pre-SET motif family protein 0.0203 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.0075 0.002 0.0187
Echinococcus multilocularis choline O acetyltransferase 0.0498 0.0766 0.1638
Brugia malayi Cyclin C 0.0108 0.0078 0.0078
Schistosoma mansoni g1/s-specific cyclin C 0.0108 0.0078 0.0721
Schistosoma mansoni microtubule-associated protein tau 0.0674 0.1077 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0192 0.0227 0.0486
Trichomonas vaginalis cyclin B, putative 0.0121 0.0101 0.3418
Trichomonas vaginalis set domain proteins, putative 0.0231 0.0296 1
Echinococcus multilocularis integrin alpha ps 0.0067 0.0006 0.0012
Trypanosoma brucei hypothetical protein, conserved 0.0498 0.0766 1
Trypanosoma cruzi cyclin, putative 0.0121 0.0101 0.0216
Echinococcus granulosus cyclins 0.0091 0.0048 0.0103
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0056 0.0516
Trichomonas vaginalis cyclins, putative 0.0091 0.0048 0.163
Trypanosoma brucei mitotic cyclin 6 0.0121 0.0101 0.132
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0498 0.0766 0.1638
Trypanosoma cruzi cyclin 6, putative 0.0121 0.0101 0.0216
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0056 0.0516
Echinococcus multilocularis integrin alpha 3 0.0114 0.009 0.0192
Schistosoma mansoni integrin alpha-ps 0.0067 0.0006 0.0054

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 46 % Metabolic stability in mouse liver microsomes assessed as compound metabolized at 10 uM after 30 mins by LC-MS analysis ChEMBL. 21982796
GI50 (functional) = 18 uM Growth inhibition of cisplatin-susceptible human A2780 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
GI50 (functional) = 19 uM Growth inhibition of human KM12 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
GI50 (functional) = 20 uM Growth inhibition of human HCT116 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
GI50 (functional) = 22 uM Growth inhibition of human HT-29 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
GI50 (functional) = 23 uM Growth inhibition of cisplatin-resistant human A2780 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
GI50 (functional) = 23 uM Growth inhibition of doxorubicin-susceptible human CH1 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
GI50 (functional) = 23 uM Growth inhibition of doxorubicin-resistant human CH1 cells after 96 hrs by sulforhodamine B assay ChEMBL. 21982796
IC50 (binding) = 1000 nM Kinase Assay BINDINGDB. No reference
IC50 (binding) = 1600 nM Kinase Assay BINDINGDB. No reference
IC50 (binding) = 23000 nM Kinase Assay BINDINGDB. No reference
IC50 (binding) = 24000 nM Kinase Assay BINDINGDB. No reference
IC50 (binding) = 51000 nM BindingDB_Patents: Kinase Assay. The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhibitory activity. His6-tagged recombinant human cyclin-dependent kinases CDK1/cyclin B1, CDK2/cyclin E, CDK4 and CDK7/cyclin H were expressed in sf9 cells using a baculovirus expression system. Recombinant cyclin D1 was expressed in E. coli. Proteins were purified by metal chelate affinity chromatography to greater than 90% homogeneity. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins, recombinant active ERK-2 (Upstate Biotechnology), or cyclic AMP-dependent kinase (PKA) catalytic subunit (Calbiochem Cat. 539487). Assays were performed in assay buffer (25 mM beta -glycerophosphate, 20 mM MOPS, 5 mM EGTA, 1 mM DTT, 1 mM Na3VO3, pH 7.4), into which were added 2-4 ug of active enzyme with appropriate substrates (purified histone H1 for CDK2, recombinant GST-retinoblastoma protein (residues 773-928) for CDK4. ChEMBL. No reference
IC50 (binding) > 200000 nM Kinase Assay BINDINGDB. No reference
IC50 (binding) = 1 uM Inhibition of CDK2/cyclin E ChEMBL. 21982796
IC50 (binding) = 1.6 uM Inhibition of CDK7/cyclin H ChEMBL. 21982796
IC50 (binding) = 23 uM Inhibition of CDK1/cyclin B ChEMBL. 21982796
IC50 (binding) = 24 uM Inhibition of CDK4/cyclin D1 ChEMBL. 21982796
IC50 (binding) = 51 uM Inhibition of ERK2 ChEMBL. 21982796

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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