Detailed information for compound 945159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.558 | Formula: C29H28N4O2
  • H donors: 2 H acceptors: 2 LogP: 4.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)[nH]nc3/C=C/c1ccc(cc1)CN(C)C)C(=O)N2
  • InChi: 1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
  • InChiKey: DKVKUPRCFKTRIY-IRIFPNPLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 4 Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens aurora kinase B Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0283 1 1
Schistosoma mansoni nephrin 0.0033 0.0816 0.0438
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0021 0.0396 0.5
Loa Loa (eye worm) AUR protein kinase 0.0068 0.2125 0.2125
Onchocerca volvulus 0.0167 0.5727 0.4815
Loa Loa (eye worm) melatonin receptor type 1A 0.0283 1 1
Loa Loa (eye worm) TYRA-2 protein 0.0283 1 1
Echinococcus granulosus somatostatin receptor 0.0283 1 1
Trypanosoma brucei polo-like protein kinase 0.0059 0.1759 0.7885
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Schistosoma mansoni vesicular amine transporter 0.003 0.0711 0.0328
Schistosoma mansoni neuropeptide receptor 0.0283 1 1
Echinococcus granulosus g protein coupled receptor 0.0283 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.2125 1
Echinococcus granulosus twitchin 0.0034 0.085 0.0473
Echinococcus multilocularis Immunoglobulin 0.003 0.0711 0.0328
Brugia malayi hypothetical protein 0.0283 1 1
Echinococcus granulosus allatostatin A receptor 0.0283 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0059 0.1759 0.7885
Loa Loa (eye worm) G-protein coupled receptor 0.0283 1 1
Echinococcus multilocularis g-protein coupled receptor 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Schistosoma mansoni hypothetical protein 0.0283 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0283 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0021 0.0396 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0283 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) CYP4Cod1 0.0032 0.0784 0.0784
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi Dopamine receptor 0.0283 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.2125 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0283 1 1
Brugia malayi neuropeptide F receptor 0.0283 1 1
Echinococcus granulosus roundabout 2 0.0036 0.0951 0.0578
Schistosoma mansoni neuropeptide receptor 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0021 0.0396 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0711 0.0711
Echinococcus multilocularis neuropeptide Y receptor 0.0283 1 1
Schistosoma mansoni amine GPCR 0.0283 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0059 0.1759 0.142
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0283 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0283 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0283 1 1
Schistosoma mansoni amine GPCR 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0021 0.0396 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0283 1 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.2125 0.2125
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.2125 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0283 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.0283 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0283 1 1
Brugia malayi hypothetical protein 0.003 0.0711 0.0328
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0283 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0059 0.1759 0.7885
Echinococcus granulosus serotonin receptor 0.0283 1 1
Brugia malayi G protein-coupled receptor 0.0283 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0283 1 1
Brugia malayi Dopamine receptor protein 1 0.0283 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi AKH receptor 0.0283 1 1
Brugia malayi RE15519p 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Brugia malayi serine/threonine protein kinase 6 0.0068 0.2125 0.18
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.0784 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.0784 0.0404
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Schistosoma mansoni neuropeptide receptor 0.0283 1 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0711 0.0328
Trypanosoma brucei aurora B kinase 0.0068 0.2125 1
Onchocerca volvulus 0.0283 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0283 1 1
Echinococcus multilocularis neuropeptide receptor 0.0283 1 1
Schistosoma mansoni myosin xvIII 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0021 0.0396 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Echinococcus granulosus sex peptide receptor 0.0283 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0283 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0283 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0283 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0784 0.2245
Onchocerca volvulus 0.0283 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0283 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0711 0.0711
Echinococcus granulosus neuropeptides capa receptor 0.0283 1 1
Brugia malayi putative neuropeptide receptor 0.0283 1 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0283 1 1
Echinococcus multilocularis orexin receptor type 2 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0021 0.0396 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0021 0.0396 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0283 1 1
Echinococcus multilocularis sex peptide receptor 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0021 0.0396 0.5
Schistosoma mansoni hypothetical protein 0.0283 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.0711 0.0328
Echinococcus granulosus orexin receptor type 2 0.0283 1 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.0711 0.0328
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.2125 0.18
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0711 0.0328
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0951 0.0951
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0283 1 1
Trypanosoma brucei cytochrome P450, putative 0.0032 0.0784 0.2245
Echinococcus granulosus g protein coupled receptor 0.0283 1 1
Brugia malayi neuropeptide F receptor 0.0283 1 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2125 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2125 1
Onchocerca volvulus 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Echinococcus multilocularis g protein coupled receptor 0.0283 1 1
Echinococcus multilocularis Immunoglobulin 0.003 0.0711 0.0328
Onchocerca volvulus 0.0283 1 1
Echinococcus multilocularis g protein coupled receptor 0.0283 1 1
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.2125 0.18
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Echinococcus multilocularis somatostatin receptor 0.0283 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus granulosus neuropeptide s receptor 0.0283 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0784 0.0784
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Brugia malayi Serotonin receptor 0.0283 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi G-protein coupled receptor 0.0283 1 1
Echinococcus multilocularis fmrfamide receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0711 0.0711
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0021 0.0396 0.5
Giardia lamblia Aurora kinase 0.0068 0.2125 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.1759 0.142
Onchocerca volvulus 0.0283 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0283 1 1
Leishmania major cytochrome p450-like protein 0.0032 0.0784 0.2245
Schistosoma mansoni histamine h1 receptor 0.0283 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0283 1 1
Schistosoma mansoni opsin-like receptor 0.0283 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.0283 1 1
Echinococcus multilocularis roundabout 2 0.0036 0.0951 0.0578
Onchocerca volvulus 0.0283 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0283 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0283 1 1
Schistosoma mansoni opsin-like receptor 0.0283 1 1
Echinococcus granulosus hypothetical protein 0.0283 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0283 1 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0059 0.1759 0.142
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Echinococcus multilocularis g protein coupled receptor 0.0283 1 1
Entamoeba histolytica protein kinase, putative 0.0068 0.2125 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2125 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0283 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.2125 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0283 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0283 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0021 0.0396 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0021 0.0396 0.5
Schistosoma mansoni hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0283 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0711 0.0711
Echinococcus granulosus neuropeptide receptor 0.0283 1 1
Entamoeba histolytica protein kinase , putative 0.0068 0.2125 1
Schistosoma mansoni neuropeptide F-like receptor 0.0283 1 1
Echinococcus multilocularis allatostatin A receptor 0.0283 1 1
Echinococcus granulosus aurora kinase A 0.0068 0.2125 0.18
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0021 0.0396 0.5
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi follicle stimulating hormone receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Schistosoma mansoni biogenic amine receptor 0.0283 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0283 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0135 0.4575 0.4352
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0283 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0021 0.0396 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0203 0.7061 0.694
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0283 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Schistosoma mansoni protein kinase 0.0068 0.2125 0.18
Loa Loa (eye worm) AUR protein kinase 0.0068 0.2125 0.2125
Echinococcus granulosus g protein coupled receptor 0.0283 1 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.0283 1 1
Echinococcus multilocularis neuroglian 0.0033 0.0816 0.0438
Brugia malayi Serotonin receptor 0.0283 1 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2125 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0283 1 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.2125 0.18
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.2125 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis serotonin receptor 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0283 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Schistosoma mansoni neuropeptide receptor 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0283 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0283 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.0846 0.0468
Echinococcus granulosus neuropeptide Y receptor 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0283 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0283 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Schistosoma mansoni kinase 0.0193 0.6689 0.6552
Echinococcus multilocularis rhodopsin orphan GPCR 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0283 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0283 1 1
Brugia malayi G-protein coupled receptor 0.0283 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0059 0.1759 0.7885
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0711 0.0711
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0021 0.0396 0.5
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus granulosus neuroglian 0.0033 0.0816 0.0438
Loa Loa (eye worm) hypothetical protein 0.003 0.0711 0.0711
Schistosoma mansoni cell adhesion molecule 0.0034 0.0846 0.0468
Echinococcus multilocularis neuropeptides capa receptor 0.0283 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0021 0.0396 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0283 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0203 0.7061 0.7061
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0021 0.0396 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0283 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Echinococcus granulosus G protein coupled receptor 139 0.0283 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0283 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Toxoplasma gondii aurora kinase 0.0068 0.2125 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0021 0.0396 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0283 1 1
Schistosoma mansoni amine GPCR 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.0784 0.0404
Schistosoma mansoni hypothetical protein 0.0283 1 1
Echinococcus multilocularis neuropeptide receptor 0.0283 1 1
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.2125 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Schistosoma mansoni amine GPCR 0.0283 1 1
Schistosoma mansoni biogenic amine receptor 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0021 0.0396 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0059 0.1759 0.142
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0283 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0283 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0784 0.2245
Brugia malayi GnHR receptor homolog 0.0283 1 1
Brugia malayi Melatonin receptor type 1A 0.0283 1 1
Loa Loa (eye worm) cytochrome P450 0.0021 0.0396 0.0396
Brugia malayi hypothetical protein 0.0283 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Brugia malayi sulfakinin receptor protein 0.0283 1 1
Echinococcus granulosus neuropeptide receptor 0.0283 1 1
Schistosoma mansoni biogenic amine receptor 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.2125 0.5
Mycobacterium leprae putative cytochrome p450 0.0021 0.0396 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0283 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi ORL1-like opioid receptor 0.0283 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0283 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0283 1 1
Echinococcus granulosus Immunoglobulin 0.003 0.0711 0.0328
Schistosoma mansoni amine GPCR 0.0283 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0283 1 1
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.5932 0.5064
Entamoeba histolytica protein kinase, putative 0.0068 0.2125 1
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0135 0.4575 0.4352
Echinococcus multilocularis fmrfamide receptor 0.0283 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0283 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0021 0.0396 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0059 0.1759 0.1759
Brugia malayi larval opioid receptor 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0846 0.0846
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.2087 0.2087
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0021 0.0396 0.5
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0283 1 1
Echinococcus multilocularis aurora kinase A 0.0068 0.2125 0.18
Echinococcus granulosus g-protein coupled receptor 0.0283 1 1
Brugia malayi Dopamine receptor protein 2 0.0283 1 1
Leishmania major protein kinase, putative 0.0068 0.2125 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0283 1 1
Echinococcus granulosus defective proboscis extension response 0.003 0.0711 0.0328
Schistosoma mansoni adenoreceptor 0.0283 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0784 0.0784
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0951 0.0951
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0021 0.0396 0.5
Brugia malayi serine/threonine kinase 12 0.0068 0.2125 0.18
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0283 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0283 1 1
Echinococcus multilocularis serotonin receptor 0.0283 1 1
Schistosoma mansoni opsin-like receptor 0.0283 1 1
Brugia malayi Fibronectin type III domain containing protein 0.003 0.0711 0.0328
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Brugia malayi hypothetical protein 0.0283 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0283 1 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0283 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.2125 0.18
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus granulosus fmrfamide receptor 0.0283 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0283 1 1
Brugia malayi Cytochrome P450 family protein 0.0067 0.2087 0.1761
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0283 1 1

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 350 ng/ml Cmax in SCID mouse at 25 mg/kg, po by LCMS/MS method ChEMBL. 24867403
GI50 (functional) < 0.001 uM Growth inhibition of human MDA-MB-468 cells after 5 days by SRB assay ChEMBL. 25723005
IC50 (ADMET) Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay ChEMBL. 25723005
IC50 (binding) = 0.37 nM Inhibition of PLK4 (unknown origin) by ELISA ChEMBL. 25723005
IC50 (binding) = 1.1 nM Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method ChEMBL. 24867403
IC50 (binding) = 15 nM Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 19 nM Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 910 nM Inhibition of KDR (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (ADMET) = 0.75 uM Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 0.85 uM Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) > 1 uM Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 2 uM Inhibition of CYP2C19 (unknown origin) by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 3.5 uM Inhibition of CYP2C9 (unknown origin) by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 7.5 uM Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay ChEMBL. 24867403
Inhibition (ADMET) Inhibition of CYP2D6 (unknown origin) by fluorescence assay ChEMBL. 25723005
Inhibition (ADMET) Inhibition of CYP1A2 (unknown origin) by fluorescence assay ChEMBL. 25723005
T1/2 (ADMET) = 22 min Half life in mouse liver microsomes ChEMBL. 25723005
TGI (functional) = 76 % Antitumor activity against human MDA-MB-468 cells xenografted in mouse assessed as tumor growth inhibition at 25 mg/kg, po QD for 21 days ChEMBL. 24867403

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.