Detailed information for compound 1764180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.421 | Formula: C19H26N2O3
  • H donors: 2 H acceptors: 3 LogP: 0.94 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H]2[C@H](CC[C@@H](N1Cc1ccccc1)C2(O)O)N1CCCC1
  • InChi: 1S/C19H26N2O3/c22-18-12-15-16(20-10-4-5-11-20)8-9-17(19(15,23)24)21(18)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2/t15-,16+,17-/m1/s1
  • InChiKey: SINUNCSWWDINOL-IXDOHACOSA-N  

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
Schistosoma mansoni hypothetical protein 0.0076 0.0138 0.067
Echinococcus granulosus lysine specific histone demethylase 1A 0.0125 0.0249 0.1213
Schistosoma mansoni cpg binding protein 0.0064 0.011 0.0537
Loa Loa (eye worm) hypothetical protein 0.0125 0.0249 0.2773
Plasmodium vivax multidomain scavenger receptor, putative 0.0023 0.0016 0.0053
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0075 0.0365
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0125 0.0249 0.0915
Loa Loa (eye worm) hypothetical protein 0.0045 0.0066 0.0718
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0044 0.0215
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.0219 0.0298
Echinococcus multilocularis 0.0125 0.0249 0.1213
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0062 0.0223
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0002 0.001
Brugia malayi GH02984p 0.0405 0.0894 0.1229
Brugia malayi amine oxidase, flavin-containing family protein 0.0125 0.0249 0.0341
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0075 0.0365
Echinococcus granulosus cpg binding protein 0.0068 0.0119 0.0578
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1195 0.2705 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0249 0.2773
Echinococcus granulosus GPCR family 2 0.0035 0.0044 0.0215
Echinococcus multilocularis lamin dm0 0.006 0.0101 0.0493
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0044 0.0058
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0062 0.0303
Trypanosoma cruzi UDP-galactopyranose mutase 0.0125 0.0249 0.0915
Toxoplasma gondii RNA-directed DNA polymerase 0.1195 0.2705 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0016 0.0079
Onchocerca volvulus 0.0045 0.0066 0.005
Loa Loa (eye worm) hypothetical protein 0.0396 0.0871 0.9745
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0125 0.0249 0.1213
Mycobacterium tuberculosis Possible oxidoreductase 0.0125 0.0249 0.0662
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0044 0.0215
Plasmodium falciparum protoporphyrinogen oxidase 0.0125 0.0249 0.0915
Brugia malayi cytoplasmic intermediate filament protein 0.0032 0.0037 0.0049
Schistosoma mansoni loxhd1 0.0023 0.0016 0.0079
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0002 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0075 0.0365
Echinococcus multilocularis Polycystic kidney disease protein 0.0023 0.0016 0.0079
Plasmodium vivax telomerase reverse transcriptase, putative 0.1195 0.2705 1
Schistosoma mansoni intermediate filament proteins 0.006 0.0101 0.0493
Leishmania major telomerase reverse transcriptase, putative 0.1195 0.2705 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0062 0.0223
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1645 0.3737 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0028 0.0286
Schistosoma mansoni inositol monophosphatase 0.0043 0.0062 0.0303
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0125 0.0249 0.0915
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0044 0.0215
Trichomonas vaginalis conserved hypothetical protein 0.0385 0.0846 1
Echinococcus granulosus high affinity choline transporter 1 0.0405 0.0894 0.4347
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0044 0.0058
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0062 0.0223
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0138 0.0279 0.1358
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0045 0.0066 0.0321
Echinococcus granulosus lamin 0.006 0.0101 0.0493
Plasmodium falciparum telomerase reverse transcriptase 0.1195 0.2705 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0029 0.003 0.0146
Plasmodium vivax hypothetical protein, conserved 0.0125 0.0249 0.0915
Echinococcus granulosus sodium:myo inositol cotransporter 0.0045 0.0066 0.0321
Loa Loa (eye worm) hypothetical protein 0.0125 0.0249 0.2773
Toxoplasma gondii histone lysine-specific demethylase 0.0125 0.0249 0.0915
Schistosoma mansoni rab6-interacting 0.0023 0.0016 0.0079
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.006 0.0101 0.1115
Onchocerca volvulus 0.0125 0.0249 0.0233
Brugia malayi intermediate filament protein 0.006 0.0101 0.0137
Loa Loa (eye worm) CXXC zinc finger family protein 0.0064 0.011 0.1215
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.0249 0.0662
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0075 0.0365
Schistosoma mansoni amine oxidase 0.0125 0.0249 0.1213
Loa Loa (eye worm) hypothetical protein 0.0125 0.0249 0.2773
Schistosoma mansoni hypothetical protein 0.0035 0.0044 0.0215
Echinococcus multilocularis GPCR, family 2 0.0035 0.0044 0.0215
Trypanosoma brucei telomerase reverse transcriptase 0.1195 0.2705 1
Loa Loa (eye worm) histone methyltransferase 0.002 0.0009 0.0077
Giardia lamblia Telomerase catalytic subunit 0.1195 0.2705 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.006 0.0101 0.0137
Echinococcus multilocularis RUN 0.0023 0.0016 0.0079
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0002 0.001
Brugia malayi CXXC zinc finger family protein 0.0064 0.011 0.0149
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0396 0.0871 0.1197
Echinococcus multilocularis protoporphyrinogen oxidase 0.0125 0.0249 0.1213
Schistosoma mansoni polycystin 1-related 0.0023 0.0016 0.0079
Loa Loa (eye worm) hypothetical protein 0.0023 0.0016 0.0159
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0044 0.0473
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0045 0.0066 0.0321
Brugia malayi Doublecortin family protein 0.0023 0.0016 0.002
Brugia malayi Inositol-1 0.0043 0.0062 0.0083
Echinococcus granulosus dnaJ subfamily B 0.0912 0.2056 1
Loa Loa (eye worm) inositol-1 0.0043 0.0062 0.0676
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0075 0.0101
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0062 0.0223
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.0138 0.0187
Schistosoma mansoni cpg binding protein 0.0068 0.0119 0.0578
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0045 0.0066 0.0321
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0075 0.0819
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0016 0.0079
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.0219 0.2428
Echinococcus granulosus Polycystic kidney disease protein 0.0023 0.0016 0.0079
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0032 0.0037 0.0397
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0473
Onchocerca volvulus 0.006 0.0101 0.0085
Schistosoma mansoni hypothetical protein 0.0035 0.0044 0.0215
Schistosoma mansoni inositol transporter 0.0045 0.0066 0.0321
Schistosoma mansoni high-affinity choline transporter 0.0405 0.0894 0.4347
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0125 0.0249 0.1213
Echinococcus multilocularis lamin 0.006 0.0101 0.0493
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0062 0.0223
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.002 0.0009 0.0044
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0125 0.0249 0.0915
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.002 0.0009 0.0044
Plasmodium falciparum LCCL domain-containing protein 0.0023 0.0016 0.0053
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0029 0.003 0.0146
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0129 0.0258 0.0948
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0016 0.0079
Plasmodium vivax hypothetical protein, conserved 0.0125 0.0249 0.0915
Trypanosoma cruzi UDP-galactopyranose mutase 0.0125 0.0249 0.0915
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0045 0.0066 0.0237
Onchocerca volvulus 0.0064 0.011 0.0094
Echinococcus granulosus lamin dm0 0.006 0.0101 0.0493
Echinococcus multilocularis cpg binding protein 0.0068 0.0119 0.0578
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0044 0.0215
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0002 0.001
Brugia malayi Telomerase reverse transcriptase 0.318 0.7259 1
Echinococcus granulosus intermediate filament protein 0.006 0.0101 0.0493
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1769 0.4023 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0138 0.0279 0.1358
Schistosoma mansoni hypothetical protein 0.0912 0.2056 1
Schistosoma mansoni hypothetical protein 0.0023 0.0016 0.0079
Schistosoma mansoni inositol transporter 0.0045 0.0066 0.0321
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0016 0.0159
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0045 0.0066 0.0321
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.0008 0.0009
Echinococcus multilocularis musashi 0.006 0.0101 0.0493
Echinococcus granulosus lysine specific histone demethylase 1A 0.0125 0.0249 0.1213
Schistosoma mansoni lipoxygenase 0.0138 0.0279 0.1358
Schistosoma mansoni hypothetical protein 0.0035 0.0044 0.0215
Loa Loa (eye worm) hypothetical protein 0.0125 0.0249 0.2773
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0062 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0044 0.0215
Schistosoma mansoni rab6-interacting 0.0023 0.0016 0.0079
Loa Loa (eye worm) hypothetical protein 0.0405 0.0894 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0075 0.0365
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1769 0.4023 1
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0062 0.0303
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1195 0.2705 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0052 0.0134
Loa Loa (eye worm) hypothetical protein 0.0028 0.0028 0.0286
Brugia malayi hypothetical protein 0.0023 0.0016 0.002
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0002 0.001
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0016 0.0079
Onchocerca volvulus 0.006 0.0101 0.0085
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0125 0.0249 1
Echinococcus multilocularis high affinity choline transporter 1 0.0405 0.0894 0.4347
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0002 0.001
Echinococcus granulosus sodium:glucose cotransporter 0.0045 0.0066 0.0321
Leishmania major UDP-galactopyranose mutase 0.0125 0.0249 0.0915
Schistosoma mansoni sodium/solute symporter 0.0045 0.0066 0.0321
Chlamydia trachomatis protoporphyrinogen oxidase 0.0125 0.0249 0.5
Echinococcus granulosus RUN 0.0023 0.0016 0.0079
Echinococcus granulosus solute carrier family 5 0.0045 0.0066 0.0321
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0016 0.0159
Mycobacterium ulcerans oxidoreductase 0.0125 0.0249 0.0472
Echinococcus multilocularis dnaJ subfamily B 0.0912 0.2056 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0101 0.1115
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0125 0.0249 0.0915
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.0219 0.0298
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0125 0.0249 0.1213
Toxoplasma gondii histone lysine methyltransferase SET1 0.0121 0.0242 0.0887
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0075 0.0365
Schistosoma mansoni cpg binding protein 0.0068 0.0119 0.0578
Schistosoma mansoni amine oxidase 0.0125 0.0249 0.1213
Loa Loa (eye worm) hypothetical protein 0.0059 0.0099 0.1087
Echinococcus granulosus sodium:glucose cotransporter 2 0.0045 0.0066 0.0321
Brugia malayi Sodium:solute symporter family protein 0.0045 0.0066 0.0088
Brugia malayi hypothetical protein 0.0023 0.0016 0.002
Mycobacterium ulcerans monoamine oxidase 0.0125 0.0249 0.0472
Loa Loa (eye worm) hypothetical protein 0.0111 0.0219 0.2428
Echinococcus multilocularis solute carrier family 5 0.0045 0.0066 0.0321
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0136 0.0275 0.1338
Brugia malayi hypothetical protein 0.0125 0.0249 0.0341
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0002 0.001
Mycobacterium ulcerans dehydrogenase 0.0125 0.0249 0.0472
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0125 0.0249 0.0472
Schistosoma mansoni lamin 0.006 0.0101 0.0493
Schistosoma mansoni inositol monophosphatase 0.0043 0.0062 0.0303
Loa Loa (eye worm) hypothetical protein 0.0076 0.0138 0.1523
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0075 0.0365
Brugia malayi SWIRM domain containing protein 0.0125 0.0249 0.0341
Schistosoma mansoni lamin 0.006 0.0101 0.0493
Loa Loa (eye worm) hypothetical protein 0.0125 0.0249 0.2773
Schistosoma mansoni lipoxygenase 0.0096 0.0184 0.0896
Loa Loa (eye worm) intermediate filament protein 0.006 0.0101 0.1115
Loa Loa (eye worm) hypothetical protein 0.0029 0.003 0.0314

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (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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