Detailed information for compound 1366189

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.486 | Formula: C24H24N6O3
  • H donors: 1 H acceptors: 6 LogP: 3.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cn1nnc2c1nc(nc2O)C1CCCN(C1)C(=O)c1ccccc1
  • InChi: 1S/C24H24N6O3/c1-33-19-11-9-16(10-12-19)14-30-22-20(27-28-30)23(31)26-21(25-22)18-8-5-13-29(15-18)24(32)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3,(H,25,26,31)
  • InChiKey: QETAKCIILWAFLQ-UHFFFAOYSA-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
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus hypothetical protein 0.0255 0.6067 0.5918
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0066 0.1197 0.1425
Schistosoma mansoni serine/threonine protein kinase 0.01 0.2059 0.2761
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0261 0.6203 1
Entamoeba histolytica protein kinase domain containing protein 0.0117 0.2515 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.01 0.2059 0.2902
Trichomonas vaginalis CMGC family protein kinase 0.0117 0.2515 0.3969
Trichomonas vaginalis cyclins, putative 0.0034 0.0365 0.0453
Echinococcus multilocularis dual specificity 0.0117 0.2515 0.2232
Onchocerca volvulus 0.006 0.1028 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0117 0.2515 0.3683
Echinococcus multilocularis dual specificity 0.0117 0.2515 0.2232
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0066 0.1197 0.1425
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0261 0.6203 0.954
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0272 0.6502 0.637
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0272 0.6502 0.637
Entamoeba histolytica protein kinase, putative 0.01 0.2059 0.7879
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.1966 0.2608
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1028 0.1081
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0261 0.6203 1
Brugia malayi cell division control protein 2 homolog 0.0096 0.1966 0.2742
Brugia malayi Protein kinase domain containing protein 0.0261 0.6203 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0365 0.0561
Trichomonas vaginalis cyclins, putative 0.0034 0.0365 0.0453
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.1966 0.3023
Entamoeba histolytica protein kinase domain containing protein 0.01 0.2059 0.7879
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0066 0.1197 0.1425
Loa Loa (eye worm) hypothetical protein 0.0272 0.6502 1
Echinococcus granulosus cyclin dependent kinase 1 0.0096 0.1966 0.1661
Loa Loa (eye worm) hypothetical protein 0.0094 0.1923 0.2957
Leishmania major protein kinase, putative 0.0261 0.6203 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0096 0.1966 0.2742
Trypanosoma brucei cdc2-related kinase 1 0.0096 0.1966 0.2742
Echinococcus multilocularis cyclin dependent kinase 9 0.0061 0.1071 0.0733
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0066 0.1197 0.1425
Trichomonas vaginalis CMGC family protein kinase 0.0117 0.2515 0.3969
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.1966 0.307
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0066 0.1197 0.1425
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.1966 0.307
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.1966 0.2742
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.1966 0.2608
Echinococcus granulosus cyclin dependent kinase 5 0.0096 0.1966 0.1661
Echinococcus granulosus dual specificity 0.0117 0.2515 0.2232
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0066 0.1197 0.1425
Giardia lamblia Kinase, CMGC CDK 0.0096 0.1966 0.2742
Giardia lamblia Kinase, CMGC MAPK 0.0066 0.1197 0.1425
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0117 0.2515 0.3683
Trichomonas vaginalis CMGC family protein kinase 0.0261 0.6203 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0096 0.1966 0.1661
Brugia malayi hypothetical protein 0.013 0.2847 0.4251
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.01 0.2059 0.2902
Loa Loa (eye worm) hypothetical protein 0.006 0.1028 0.1581
Entamoeba histolytica hypothetical protein 0.01 0.2059 0.7879
Loa Loa (eye worm) hypothetical protein 0.013 0.2847 0.4378
Echinococcus multilocularis mitogen activated protein kinase 0.0066 0.1197 0.0864
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0117 0.2515 0.3683
Echinococcus granulosus mitogen activated protein kinase 0.0066 0.1197 0.0864
Echinococcus granulosus mitogen activated protein kinase 3 0.0066 0.1197 0.0864
Brugia malayi Protein kinase domain containing protein 0.01 0.2059 0.2902
Loa Loa (eye worm) hypothetical protein 0.0094 0.1923 0.2957
Loa Loa (eye worm) hypothetical protein 0.0034 0.0365 0.0561
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0117 0.2515 0.3683
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.1966 0.2742
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0066 0.1197 0.1841
Echinococcus granulosus cyclin dependent kinase 9 0.0061 0.1071 0.0733
Trichomonas vaginalis cyclin A, putative 0.0034 0.0365 0.0453
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1197 0.1813
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1197 0.1813
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0096 0.1966 0.1535
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.1966 0.3023
Brugia malayi cyclin-dependent kinase 9 0.0053 0.0856 0.0841
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0261 0.6203 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0096 0.1966 0.3023
Echinococcus multilocularis mitogen activated protein kinase 3 0.0066 0.1197 0.0864
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0053 0.0856 0.1316
Trichomonas vaginalis cyclins, putative 0.0034 0.0365 0.0453
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.1966 0.307
Entamoeba histolytica protein kinase, putative 0.01 0.2059 0.7879
Echinococcus multilocularis cyclin dependent kinase 0.0096 0.1966 0.1661
Echinococcus granulosus cyclin dependent kinase 0.0096 0.1966 0.1661
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.1966 0.7444
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1197 0.1813
Leishmania major protein kinase, putative 0.0261 0.6203 1
Trichomonas vaginalis cyclin B, putative 0.0034 0.0365 0.0453
Echinococcus granulosus cyclin dependent kinase 9 0.0053 0.0856 0.0509
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0261 0.6203 1
Trichomonas vaginalis CMGC family protein kinase 0.0117 0.2515 0.3969
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0261 0.6203 1
Brugia malayi MAP kinase sur-1 0.0066 0.1197 0.1425
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.1966 0.1661
Entamoeba histolytica protein kinase, putative 0.0117 0.2515 1
Trichomonas vaginalis cyclin B, putative 0.0034 0.0365 0.0453
Plasmodium vivax serine/threonine kinase-1, putative 0.0261 0.6203 1
Schistosoma mansoni kinase 0.0053 0.0856 0.08
Echinococcus multilocularis dual specificity 0.0117 0.2515 0.2232
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0856 0.08
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0096 0.1966 0.2742
Trichomonas vaginalis CMGC family protein kinase 0.0117 0.2515 0.3969
Giardia lamblia Kinase, CMGC CDK 0.0096 0.1966 0.2742
Trichomonas vaginalis CMGC family protein kinase 0.0117 0.2515 0.3969
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1197 0.1813
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.1966 0.2742
Echinococcus multilocularis 0.0255 0.6067 0.5918
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0272 0.6502 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0096 0.1966 0.1661
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.1197 0.1356
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0117 0.2515 0.3868
Echinococcus granulosus dual specificity 0.0117 0.2515 0.2232
Entamoeba histolytica cell division protein kinase 2, putative 0.0104 0.2181 0.8446
Echinococcus multilocularis cyclin dependent kinase 9 0.0053 0.0856 0.0509
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.01 0.2059 0.2902
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0261 0.6203 1
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.1966 0.2742
Echinococcus granulosus dual specificity 0.01 0.2059 0.1759
Echinococcus multilocularis dual specificity 0.01 0.2059 0.1759
Trichomonas vaginalis cyclin B, putative 0.0034 0.0365 0.0453
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0856 0.2283
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.1966 0.1661
Loa Loa (eye worm) hypothetical protein 0.013 0.2847 0.4378
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0261 0.6203 1
Schistosoma mansoni serine/threonine protein kinase 0.0261 0.6203 0.9513
Echinococcus granulosus dual specificity 0.0117 0.2515 0.2232
Loa Loa (eye worm) hypothetical protein 0.0091 0.1829 0.2813
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.01 0.2059 0.3167
Loa Loa (eye worm) hypothetical protein 0.0255 0.6067 0.933
Trichomonas vaginalis cyclin B, putative 0.0034 0.0365 0.0453
Schistosoma mansoni serine/threonine protein kinase 0.0261 0.6203 0.9513
Giardia lamblia Kinase, CMGC CLK 0.0261 0.6203 1
Trypanosoma brucei cdc2-related kinase 3 0.0096 0.1966 0.2742
Plasmodium falciparum protein serine/threonine kinase-1 0.0261 0.6203 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0261 0.6203 0.606
Giardia lamblia Kinase, CMGC DYRK 0.0117 0.2515 0.3683
Brugia malayi Protein kinase domain containing protein 0.0096 0.1966 0.2742
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.01 0.2059 0.2902
Trichomonas vaginalis cyclins, putative 0.0034 0.0365 0.0453
Schistosoma mansoni serine/threonine protein kinase 0.0117 0.2515 0.3504
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0117 0.2515 0.2633
Trichomonas vaginalis CMGC family protein kinase 0.0117 0.2515 0.3969
Echinococcus granulosus dual specificity protein kinase clk2 0.0261 0.6203 0.606
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0066 0.1197 0.1425
Trypanosoma brucei protein kinase, putative 0.0075 0.1412 0.1794

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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