Detailed information for compound 428250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 287.31 | Formula: C16H17NO4
  • H donors: 1 H acceptors: 2 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(n1)OC)/C=C\c1ccc(c(c1)O)OC
  • InChi: 1S/C16H17NO4/c1-19-14-8-5-11(10-13(14)18)4-6-12-7-9-15(20-2)17-16(12)21-3/h4-10,18H,1-3H3/b6-4-
  • InChiKey: QNSRCHJBRNLLRE-XQRVVYSFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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) hypothetical protein 0.0066 0.0339 0.0414
Schistosoma mansoni serine/threonine protein kinase 0.007 0.0379 0.034
Echinococcus granulosus nephrin 0.0039 0.0051 0.0051
Brugia malayi Hr1 repeat family protein 0.0074 0.0428 0.0522
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0048 0.0149 0.0149
Schistosoma mansoni protein kinase C 0.0072 0.0406 0.0367
Echinococcus multilocularis death associated protein kinase 1 0.0808 0.8275 0.8275
Echinococcus multilocularis raf serine:threonine protein kinase 0.0088 0.0574 0.0574
Schistosoma mansoni unc-13 (munc13) 0.0072 0.0406 0.0367
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0051 0.0062
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0074 0.0428 0.0428
Echinococcus granulosus contactin 0.0055 0.0219 0.0219
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0969 1 1
Schistosoma mansoni nephrin 0.0087 0.0567 0.0534
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0066 0.0339 0.0298
Echinococcus multilocularis myotubularin protein 13 0.007 0.0383 0.0383
Schistosoma mansoni ephrin receptor 0.0049 0.0154 0.0107
Echinococcus multilocularis Immunoglobulin 0.0048 0.0149 0.0149
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.2455 0.2489
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0074 0.0428 0.0522
Loa Loa (eye worm) hypothetical protein 0.034 0.3267 0.3985
Loa Loa (eye worm) hypothetical protein 0.0274 0.2562 0.3124
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0428 0.4789
Loa Loa (eye worm) hypothetical protein 0.0183 0.1594 0.1944
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0066 0.0339 0.0414
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Entamoeba histolytica protein kinase, putative 0.0074 0.0428 0.1056
Echinococcus granulosus neuroglian 0.0055 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0039 0.0051 0.0062
Brugia malayi Protein kinase domain containing protein 0.007 0.0379 0.0462
Loa Loa (eye worm) hypothetical protein 0.0048 0.0149 0.0182
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0283 0.2664 0.3249
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0074 0.0428 0.0522
Loa Loa (eye worm) hypothetical protein 0.0048 0.0151 0.0184
Echinococcus granulosus serine:threonine protein kinase N2 0.0141 0.1138 0.1138
Echinococcus multilocularis Rac GTPase activating protein 1 0.0066 0.0339 0.0339
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0055 0.0219 0.0267
Brugia malayi Protein kinase c protein 2 0.0193 0.17 0.2074
Echinococcus multilocularis protein kinase c iota type 0.0222 0.2008 0.2008
Loa Loa (eye worm) CAMK protein kinase 0.0043 0.0091 0.0111
Echinococcus multilocularis neuroglian 0.0061 0.0281 0.0281
Echinococcus granulosus raf serine:threonine protein kinase 0.0088 0.0574 0.0574
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0051 0.0062
Brugia malayi diacylglycerol kinase 0.0066 0.0339 0.0414
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0048 0.0149 0.0102
Echinococcus granulosus titin 0.0043 0.0091 0.0091
Echinococcus multilocularis Immunoglobulin 0.0048 0.0149 0.0149
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0039 0.0051 0.0062
Brugia malayi Variant SH3 domain containing protein 0.0066 0.0339 0.0414
Loa Loa (eye worm) AGC/NDR protein kinase 0.0074 0.0428 0.0522
Brugia malayi protein unc-22 0.0043 0.0091 0.0111
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0264 0.2455 0.2455
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0066 0.0339 0.0298
Echinococcus granulosus titin 0.0043 0.0091 0.0091
Echinococcus multilocularis N chimaerin 0.0066 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0039 0.0051 0.0062
Echinococcus multilocularis serine:threonine protein kinase N2 0.0074 0.0428 0.0428
Echinococcus granulosus roundabout 2 0.0055 0.0219 0.0219
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Schistosoma mansoni serine/threonine protein kinase 0.0942 0.9709 1
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0428 0.039
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0049 0.0154 0.0154
Loa Loa (eye worm) AGC/PKN protein kinase 0.0074 0.0428 0.0522
Echinococcus granulosus Protein kinase C brain isozyme 0.0264 0.2455 0.2455
Echinococcus multilocularis neuroglian 0.0055 0.0219 0.0219
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0074 0.0428 0.0428
Schistosoma mansoni diacylglycerol kinase theta 0.0066 0.0339 0.0298
Loa Loa (eye worm) hypothetical protein 0.0075 0.0435 0.053
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0074 0.0428 0.0428
Entamoeba histolytica protein kinase, putative 0.0074 0.0428 0.1056
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0072 0.0406 0.0406
Brugia malayi hypothetical protein 0.0075 0.0435 0.053
Entamoeba histolytica protein kinase, putative 0.0078 0.0471 0.1572
Brugia malayi Immunoglobulin I-set domain containing protein 0.0055 0.0219 0.0267
Loa Loa (eye worm) hypothetical protein 0.0274 0.2562 0.3124
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0066 0.0339 0.0339
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0066 0.0339 0.0414
Loa Loa (eye worm) hypothetical protein 0.0066 0.0339 0.0414
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0051 0.0062
Schistosoma mansoni tyrosine kinase 0.0049 0.0159 0.0112
Echinococcus multilocularis protein kinase c epsilon type 0.0283 0.2664 0.2664
Echinococcus multilocularis titin 0.0043 0.0091 0.0091
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0042 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0048 0.0149 0.0182
Brugia malayi Immunoglobulin I-set domain containing protein 0.0055 0.0219 0.0267
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Onchocerca volvulus 0.0274 0.2562 0.3305
Loa Loa (eye worm) CAMK/PKD protein kinase 0.019 0.167 0.2037
Echinococcus multilocularis serine:threonine protein kinase 38 0.0074 0.0428 0.0428
Loa Loa (eye worm) hypothetical protein 0.0072 0.0406 0.0495
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0925 0.1128
Schistosoma mansoni cell adhesion molecule 0.0055 0.0219 0.0174
Schistosoma mansoni serine/threonine protein kinase 0.007 0.0379 0.034
Echinococcus granulosus Diacylglycerol kinase theta 0.0066 0.0339 0.0339
Loa Loa (eye worm) projectin 0.0039 0.0051 0.0062
Brugia malayi protein kinase C II. 0.0283 0.2664 0.3249
Echinococcus multilocularis roundabout 2 0.0103 0.0735 0.0735
Echinococcus granulosus NDR protein kinase 0.0074 0.0428 0.0428
Echinococcus multilocularis transfer RNA-Phe 0.0039 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.007 0.0383 0.0467
Loa Loa (eye worm) hypothetical protein 0.0121 0.0925 0.1128
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0051 0.0062
Schistosoma mansoni unc-13 (munc13) 0.0072 0.0406 0.0367
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0801 0.8199 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0055 0.0219 0.0219
Onchocerca volvulus 0.0072 0.0406 0.0467
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0039 0.0051 0.0051
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0058 0.0259 0.0316
Schistosoma mansoni vesicular amine transporter 0.0048 0.0149 0.0102
Loa Loa (eye worm) hypothetical protein 0.0191 0.1674 0.2042
Brugia malayi p70 ribosomal S6 kinase beta 0.0074 0.0428 0.0522
Echinococcus granulosus Rac GTPase activating protein 1 0.0066 0.0339 0.0339
Echinococcus granulosus roundabout 2 0.0055 0.0219 0.0219
Echinococcus granulosus Immunoglobulin 0.0048 0.0149 0.0149
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0039 0.0051 0.0062
Loa Loa (eye worm) hypothetical protein 0.0066 0.0339 0.0414
Echinococcus multilocularis roundabout 2 0.0055 0.0219 0.0219
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.019 0.167 0.2037
Loa Loa (eye worm) AGC/AKT protein kinase 0.0078 0.0471 0.0575
Loa Loa (eye worm) hypothetical protein 0.0066 0.0339 0.0414
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0064 0.0317 0.0317
Brugia malayi Immunoglobulin I-set domain containing protein 0.0075 0.0435 0.053
Brugia malayi Ras association domain family 1 isoform A 0.0066 0.0339 0.0414
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0428 0.4789
Brugia malayi Immunoglobulin I-set domain containing protein 0.0042 0.0087 0.0107
Onchocerca volvulus Tyrosine kinase homolog 0.0749 0.7647 1
Onchocerca volvulus 0.0043 0.0091 0.0053
Loa Loa (eye worm) hypothetical protein 0.0066 0.0339 0.0414
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0042 0.0087 0.0087
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0055 0.0219 0.0219
Echinococcus granulosus twitchin 0.0064 0.0321 0.0321
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.007 0.0379 0.0379
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0157 0.1318 0.1607
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0125 0.0965 0.1177
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0074 0.0428 0.0428
Echinococcus granulosus defective proboscis extension response 0.0048 0.0149 0.0149
Schistosoma mansoni titin 0.0043 0.0091 0.0041
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.0091 0.0041
Echinococcus multilocularis protein kinase c eta type 0.0066 0.0339 0.0339
Toxoplasma gondii AGC kinase 0.0074 0.0428 1
Echinococcus multilocularis unc 13 (munc13) 0.0072 0.0406 0.0406
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0127 0.0995 0.1214
Loa Loa (eye worm) RasGEF domain-containing protein 0.0066 0.0339 0.0414
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0428 0.039
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0055 0.0219 0.0219
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0072 0.0406 0.0406
Loa Loa (eye worm) hypothetical protein 0.0274 0.2562 0.3124
Echinococcus granulosus N chimaerin 0.0066 0.0339 0.0339
Brugia malayi C1-like domain containing protein 0.019 0.167 0.2037
Loa Loa (eye worm) hypothetical protein 0.0066 0.0339 0.0414
Schistosoma mansoni serine/threonine protein kinase 0.0264 0.2455 0.2489
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0428 0.039
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0051 0.0062
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0055 0.0219 0.0219
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0074 0.0428 0.0428
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0066 0.0339 0.0339
Schistosoma mansoni cell adhesion molecule 0.0091 0.0603 0.0571
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0055 0.0219 0.0174
Brugia malayi Fibronectin type III domain containing protein 0.0075 0.0435 0.053
Echinococcus multilocularis serine:threonine protein kinase N2 0.0211 0.1892 0.1892
Brugia malayi Protein kinase domain containing protein 0.0078 0.0471 0.0575
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0074 0.0428 0.0522
Onchocerca volvulus 0.0191 0.1674 0.2137
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0043 0.0091 0.0111
Trypanosoma brucei rac serine-threonine kinase, putative 0.0078 0.0471 0.5
Echinococcus granulosus neuroglian 0.0061 0.0281 0.0281
Brugia malayi Pleckstrin Homology Domain 0.007 0.0383 0.0467
Echinococcus multilocularis serine threonine protein kinase 0.0198 0.1749 0.1749
Echinococcus granulosus RNA directed DNA polymerase 0.0117 0.0889 0.0889
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0074 0.0428 0.0428
Onchocerca volvulus 0.0715 0.7281 0.9518
Brugia malayi protein kinase C3,putative 0.0151 0.1254 0.1529
Echinococcus multilocularis Diacylglycerol kinase theta 0.0066 0.0339 0.0339
Onchocerca volvulus 0.0187 0.163 0.2079
Loa Loa (eye worm) hypothetical protein 0.0076 0.0449 0.0548
Echinococcus multilocularis roundabout 2 0.0055 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0076 0.0449 0.0548
Schistosoma mansoni protein kinase C mu 0.019 0.167 0.1677
Schistosoma mansoni neuroglian 0.0055 0.0219 0.0174
Schistosoma mansoni atypical protein kinase C 0.0228 0.2072 0.2092
Echinococcus granulosus myotubularin protein 13 0.007 0.0383 0.0383
Brugia malayi Immunoglobulin I-set domain containing protein 0.0801 0.8199 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0435 0.053
Loa Loa (eye worm) hypothetical protein 0.0075 0.0435 0.053
Brugia malayi diacylglycerol kinase 0.0066 0.0339 0.0414
Schistosoma mansoni cell adhesion molecule 0.0055 0.0219 0.0174
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0055 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0348 0.3356 0.4093
Brugia malayi RhoGAP domain containing protein 0.0066 0.0339 0.0414
Echinococcus granulosus protein kinase c eta type 0.0066 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0055 0.0219 0.0267
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0039 0.0051 0.0062
Echinococcus multilocularis RNA directed DNA polymerase 0.0117 0.0889 0.0889
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0048 0.0149 0.0102
Entamoeba histolytica protein kinase, putative 0.0078 0.0471 0.1572
Brugia malayi RhoGEF domain containing protein 0.0066 0.0339 0.0414
Onchocerca volvulus 0.0121 0.0925 0.1151
Schistosoma mansoni rac gtpase activating protein 0.0066 0.0339 0.0298
Schistosoma mansoni serine/threonine kinase 0.0074 0.0428 0.039
Loa Loa (eye worm) hypothetical protein 0.0064 0.0317 0.0387
Loa Loa (eye worm) hypothetical protein 0.0187 0.163 0.1989
Schistosoma mansoni tyrosine kinase 0.005 0.0168 0.0121
Schistosoma mansoni serine/threonine protein kinase 0.0283 0.2664 0.2705
Schistosoma mansoni diacylglycerol kinase theta 0.0066 0.0339 0.0298
Schistosoma mansoni protein kinase C mu 0.0066 0.0339 0.0298
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0574 0.0541
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.0051 0.0062
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Brugia malayi Protein kinase domain containing protein 0.0074 0.0428 0.0522
Echinococcus granulosus protein kinase c iota type 0.0222 0.2008 0.2008
Schistosoma mansoni nephrin 0.0055 0.0219 0.0174
Brugia malayi Immunoglobulin I-set domain containing protein 0.0055 0.0219 0.0267
Echinococcus granulosus roundabout 2 0.0103 0.0735 0.0735
Brugia malayi Protein kinase domain containing protein 0.0074 0.0428 0.0522
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Schistosoma mansoni vav2 0.007 0.0383 0.0343
Echinococcus granulosus serine:threonine protein kinase N2 0.0074 0.0428 0.0428
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0042 0.0087 0.0107
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0117 0.0889 0.0889
Entamoeba histolytica PH domain containing protein kinase, putative 0.0145 0.1181 1
Schistosoma mansoni hypothetical protein 0.0066 0.0339 0.0298
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0074 0.0428 0.0522
Echinococcus granulosus protein kinase C gamma type 0.0198 0.1749 0.1749
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.007 0.0379 0.0379
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0428 0.039
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0471 1
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0428 0.4789
Brugia malayi RhoGAP domain containing protein 0.0066 0.0339 0.0414
Echinococcus granulosus protein kinase c epsilon type 0.0283 0.2664 0.2664
Echinococcus granulosus unc 13 munc13 0.0072 0.0406 0.0406
Loa Loa (eye worm) hypothetical protein 0.0117 0.0889 0.1084
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0066 0.0339 0.0414
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0049 0.0154 0.0154
Loa Loa (eye worm) raf kinase 0.0066 0.0339 0.0414
Brugia malayi Immunoglobulin I-set domain containing protein 0.0043 0.0091 0.0111

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 342 nM Cytotoxicity against human CEM cells ChEMBL. 17197178
IC50 (functional) = 342 nM Cytotoxicity against human CEM cells ChEMBL. 17197178

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17197178

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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