Detailed information for compound 1703933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.347 | Formula: C18H18N2O3
  • H donors: 2 H acceptors: 2 LogP: 2.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(c1[nH]cc(n1)c1ccccc1OC)O
  • InChi: 1S/C18H18N2O3/c1-22-13-7-5-6-12(10-13)17(21)18-19-11-15(20-18)14-8-3-4-9-16(14)23-2/h3-11,17,21H,1-2H3,(H,19,20)
  • InChiKey: UXDZYDFVPFTSBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis snurportin 1 0.0319 0.1116 0.1747
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0118 0.1159
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.0219 0.1958
Echinococcus multilocularis Niemann Pick C1 protein 0.0109 0.0337 0.0528
Brugia malayi Cytochrome P450 family protein 0.0027 0.0034 0.04
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.2708 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0034 0.0332
Brugia malayi metabotropic glutamate receptor type 2 0.0022 0.0013 0.0149
Leishmania major hypothetical protein, conserved 0.0077 0.0219 0.2151
Echinococcus multilocularis expressed conserved protein 0.0102 0.0313 0.0489
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0219 1
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0043 0.0422
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0014 0.0021
Leishmania major cytochrome p450-like protein 0.0027 0.0034 0.0332
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0123 0.0193
Loa Loa (eye worm) inositol-1 0.0038 0.0074 0.0663
Entamoeba histolytica hypothetical protein 0.0077 0.0218 0.6332
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0014 0.0161
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1737 0.6389 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0109 0.0337 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0074 0.0728
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.004 0.0082 0.0972
Mycobacterium leprae Probable lipase LipE 0.0077 0.0219 0.0219
Schistosoma mansoni hypothetical protein 0.0045 0.01 0.0777
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0074 0.3387
Brugia malayi Inositol-1 0.0038 0.0074 0.0879
Onchocerca volvulus 0.0077 0.0219 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0445 0.438
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0034 0.0302
Brugia malayi beta-lactamase family protein 0.0077 0.0219 0.2597
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.0219 0.0342
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0043 0.0422
Brugia malayi Metabotropic glutamate receptor precursor. 0.0045 0.0097 0.1157
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0123 0.0193
Mycobacterium tuberculosis Conserved protein 0.0077 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0047 0.0106 0.0948
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0296 0.2653
Loa Loa (eye worm) hypothetical protein 0.0109 0.0337 0.3019
Schistosoma mansoni hypothetical protein 0.0319 0.1116 0.8713
Mycobacterium tuberculosis Probable hydrolase 0.0077 0.0219 0.0219
Mycobacterium ulcerans lipase LipD 0.0077 0.0219 0.0219
Leishmania major GTP-binding protein, putative 0.0022 0.0014 0.0134
Loa Loa (eye worm) beta-lactamase 0.0077 0.0219 0.1958
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0123 0.096
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0074 0.0116
Echinococcus multilocularis protein dispatched 1 0.0053 0.013 0.0204
Mycobacterium ulcerans beta-lactamase 0.0077 0.0219 0.0219
Entamoeba histolytica hypothetical protein 0.0077 0.0218 0.6332
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.0106 0.0826
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0319 0.1116 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0074 0.2949
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0074 0.2949
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0074 0.0578
Schistosoma mansoni ran 0.0022 0.0014 0.0106
Mycobacterium tuberculosis Probable lipase LipE 0.0077 0.0219 0.0219
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.0106 0.0166
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0219 0.1706
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0123 0.5338
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0043 0.1961
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0123 1
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0219 1
Echinococcus multilocularis geminin 0.0363 0.1281 0.2005
Brugia malayi hypothetical protein 0.0077 0.0218 0.2594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0296 0.2311
Brugia malayi beta-lactamase 0.0077 0.0219 0.2597
Brugia malayi beta-lactamase family protein 0.0077 0.0219 0.2597
Mycobacterium ulcerans TetR family transcriptional regulator 0.2708 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0156 0.0511 0.3988
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.0123 0.121
Mycobacterium leprae conserved hypothetical protein 0.0077 0.0219 0.0219
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0034 0.0332
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.0123 0.121
Brugia malayi Importin beta-1 subunit 0.003 0.0043 0.0509
Schistosoma mansoni metabotropic glutamate receptor 0.0022 0.0013 0.0098
Mycobacterium tuberculosis Conserved protein 0.0077 0.0219 0.0219
Echinococcus granulosus expressed conserved protein 0.0102 0.0313 0.2439
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0219 0.1706
Trichomonas vaginalis esterase, putative 0.0077 0.0219 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0218 0.1705
Schistosoma mansoni hypothetical protein 0.0077 0.0218 0.1705
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0077 0.0219 0.0219
Echinococcus granulosus snurportin 1 0.0319 0.1116 0.8713
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.0219 0.2151
Brugia malayi Niemann-Pick C1 protein precursor 0.0109 0.0337 0.4004
Brugia malayi MAP kinase sur-1 0.0051 0.0123 0.1461
Plasmodium falciparum importin beta, putative 0.003 0.0043 1
Brugia malayi Cytochrome P450 family protein 0.0058 0.0147 0.1744
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0084 0.0831
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0034 0.0332
Toxoplasma gondii ABC1 family protein 0.0077 0.0219 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0074 0.0074
Entamoeba histolytica hypothetical protein 0.0077 0.0218 0.6332
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0074 0.0728
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0123 0.5338
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.0219 0.0219
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0124 0.147
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0123 0.5338
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0123 0.1102
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0219 0.2151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0296 0.2311
Schistosoma mansoni survival motor neuron protein 0.005 0.0118 0.0917
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.1017 1
Echinococcus multilocularis importin subunit beta 1 0.003 0.0043 0.0067
Loa Loa (eye worm) hypothetical protein 0.0077 0.0219 0.1958
Mycobacterium tuberculosis Probable esterase LipL 0.0077 0.0219 0.0219
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0055 0.0136 0.0212
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.1017 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0037 0.0071 0.0551
Schistosoma mansoni hypothetical protein 0.0035 0.0063 0.0492
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0084 0.0831
Loa Loa (eye worm) hypothetical protein 0.0052 0.0124 0.1108
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.0219 0.0219
Schistosoma mansoni hypothetical protein 0.0045 0.01 0.0777
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0022 0.0215
Loa Loa (eye worm) hypothetical protein 0.0077 0.0219 0.1958
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0059 0.0059
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0022 0.0405
Entamoeba histolytica hypothetical protein 0.0077 0.0218 0.6332
Loa Loa (eye worm) hypothetical protein 0.0245 0.0842 0.7541
Brugia malayi CHE-14 protein 0.0047 0.0106 0.1257
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0074 0.0728
Schistosoma mansoni hypothetical protein 0.005 0.0118 0.0917
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0445 0.438
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0296 0.2311
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.0106 0.0948
Onchocerca volvulus 0.0077 0.0219 1
Onchocerca volvulus 0.0077 0.0219 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0219 0.1958
Mycobacterium ulcerans hypothetical protein 0.0154 0.0503 0.0503
Schistosoma mansoni inositol monophosphatase 0.0038 0.0074 0.0578
Leishmania major importin beta-1 subunit, putative 0.0024 0.0022 0.0215
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0124 0.147
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1017 1
Schistosoma mansoni hypothetical protein 0.0045 0.01 0.0777
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0074 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0074 0.2949
Mycobacterium ulcerans hypothetical protein 0.0077 0.0219 0.0219
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0123 0.096
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0219 1
Brugia malayi hypothetical protein 0.0245 0.0842 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0145 0.1298
Toxoplasma gondii hypothetical protein 0.0047 0.0107 0.4888
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0296 0.2311
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0022 0.0405
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0084 0.0831
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0059 0.0059
Echinococcus granulosus importin subunit beta 1 0.003 0.0043 0.0335
Schistosoma mansoni metabotropic glutamate receptor 0.0037 0.0071 0.0551
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0014 0.0134
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0123 0.121
Loa Loa (eye worm) hypothetical protein 0.0077 0.0219 0.1958
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0063 0.0749
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0014 0.0134
Entamoeba histolytica hypothetical protein 0.0024 0.0022 0.0257
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0296 0.2311
Echinococcus granulosus Protein patched homolog 1 0.0047 0.0106 0.0826
Mycobacterium tuberculosis Conserved protein 0.0077 0.0219 0.0219
Schistosoma mansoni inositol monophosphatase 0.0038 0.0074 0.0578
Echinococcus multilocularis protein patched 0.0047 0.0106 0.0166
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.0343 0.268
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0296 0.3518
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0034 0.0302
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0077 0.0219 0.0219
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0074 0.0728
Schistosoma mansoni hypothetical protein 0.0363 0.1281 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1017 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0219 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.0219 0.2597
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.0219 0.1706
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0106 0.4497
Mycobacterium tuberculosis Probable lipase LipD 0.0077 0.0219 0.0219
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.0123 0.121
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0123 0.096
Schistosoma mansoni patched 1 0.0047 0.0106 0.0826
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.0218 0.0342
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0034 0.0302
Schistosoma mansoni hypothetical protein 0.0045 0.01 0.0777
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0124 0.1108
Echinococcus granulosus Niemann Pick C1 protein 0.0109 0.0337 0.2631
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0123 0.121
Echinococcus multilocularis Niemann Pick C1 protein 0.0156 0.0511 0.08
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0219 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0014 0.0134
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0493 0.1764 0.1764
Brugia malayi RNA, U transporter 1 0.0085 0.0247 0.2939
Schistosoma mansoni ran 0.0022 0.0014 0.0106
Mycobacterium ulcerans transcriptional regulator 0.2708 1 1
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0022 0.0405
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0084 0.0831
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0014 0.0621
Mycobacterium ulcerans AcrR family transcriptional regulator 0.2708 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0219 0.1958
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0123 0.5338
Loa Loa (eye worm) hypothetical protein 0.0035 0.0063 0.0565
Schistosoma mansoni hypothetical protein 0.0363 0.1281 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0043 0.0384
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0051 0.012 0.0937
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0123 0.5627
Trypanosoma brucei protein kinase, putative 0.0051 0.0123 0.121
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0218 0.1705
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0123 0.121
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.0445 0.438
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0296 0.0464
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0014 0.0122
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0219 0.2151
Echinococcus granulosus geminin 0.0363 0.1281 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0296 0.0464
Loa Loa (eye worm) glutamate receptor 0.0045 0.0097 0.0872
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0037 0.0071 0.011
Echinococcus granulosus survival motor neuron protein 1 0.0245 0.0842 0.657
Echinococcus granulosus metabotropic glutamate receptor 5 0.0055 0.0136 0.1059
Loa Loa (eye worm) hypothetical protein 0.0055 0.0136 0.1215
Plasmodium vivax importin-beta 2, putative 0.003 0.0043 0.1429
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0077 0.0219 0.1958
Schistosoma mansoni importin beta-1 0.003 0.0043 0.0335
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0118 0.1396
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0074 0.1869
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.0147 0.1315
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.0503 0.0503
Brugia malayi Cytochrome P450 family protein 0.0027 0.0034 0.04
Plasmodium vivax hypothetical protein, conserved 0.0077 0.0219 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.0123 0.121
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0014 0.0106
Echinococcus multilocularis survival motor neuron protein 1 0.0245 0.0842 0.1318
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0077 0.0219 0.0219

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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