Detailed information for compound 594514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.551 | Formula: C31H37Cl2N3O
  • H donors: 1 H acceptors: 1 LogP: 7.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)CCN1CCC(CC1)c1c(C)[nH]c2c1cccc2C)/C=C/c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C31H37Cl2N3O/c1-21-4-3-5-26-30(22(2)34-31(21)26)25-13-16-35(17-14-25)15-10-23-11-18-36(19-12-23)29(37)9-7-24-6-8-27(32)28(33)20-24/h3-9,20,23,25,34H,10-19H2,1-2H3/b9-7+
  • InChiKey: FXYUQWYHOYJTBI-VQHVLOKHSA-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
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0211 0.0733
Echinococcus multilocularis conserved hypothetical protein 0.0716 0.8283 0.8283
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0223 0.0265
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0211 0.0474
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0024 0.0042 0.0042
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0042 0.005
Schistosoma mansoni inositol monophosphatase 0.0039 0.0223 0.0433
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.2385 0.4639
Echinococcus granulosus leukotriene A 4 hydrolase 0.0452 0.5142 0.6121
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0262 0.2881 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0024 0.0042 0.0082
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0211 0.0733
Trichomonas vaginalis esterase, putative 0.0038 0.0211 0.0768
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0223 0.0811
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0042 0.0042
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0211 0.0768
Giardia lamblia DINP protein human, muc B family 0.002 0 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0042 0.0042
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0211 0.0733
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0382 0.4306 0.9664
Brugia malayi Peptidase family M1 containing protein 0.0024 0.0042 0.0076
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.0042 0.0095
Brugia malayi Peptidase family M1 containing protein 0.0024 0.0042 0.0076
Loa Loa (eye worm) inositol-1 0.0039 0.0223 0.0433
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0133 0.0259
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0223 0.05
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0024 0.0042 0.0082
Schistosoma mansoni hypothetical protein 0.018 0.1897 0.3689
Loa Loa (eye worm) hypothetical protein 0.0195 0.2082 0.4049
Loa Loa (eye worm) hypothetical protein 0.0069 0.0583 0.1134
Onchocerca volvulus 0.0038 0.0211 0.0623
Mycobacterium ulcerans lipase LipD 0.0038 0.0211 0.9472
Brugia malayi hypothetical protein 0.0024 0.0042 0.0076
Loa Loa (eye worm) hypothetical protein 0.0038 0.0211 0.041
Leishmania major lanosterol synthase, putative 0.0395 0.4456 1
Brugia malayi Pre-SET motif family protein 0.0221 0.2385 0.4292
Loa Loa (eye worm) hypothetical protein 0.0038 0.0211 0.041
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0139 0.0165
Loa Loa (eye worm) hypothetical protein 0.0032 0.0133 0.0259
Leishmania major C-8 sterol isomerase-like protein 0.0382 0.4306 0.9664
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.0042 0.0095
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0042 0.0154
Trypanosoma cruzi lanosterol synthase, putative 0.0395 0.4456 1
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0223 0.0223
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0452 0.5142 0.5142
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0211 0.038
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0211 0.0474
Loa Loa (eye worm) beta-lactamase 0.0038 0.0211 0.041
Brugia malayi beta-lactamase family protein 0.0038 0.0211 0.038
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0223 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0211 0.0768
Mycobacterium leprae Probable lipase LipE 0.0038 0.0211 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0223 1
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0211 0.0733
Loa Loa (eye worm) hypothetical protein 0.0024 0.0042 0.0082
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0024 0.0042 0.0095
Brugia malayi beta-lactamase family protein 0.0038 0.0211 0.038
Trypanosoma cruzi lanosterol synthase, putative 0.0395 0.4456 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0139 0.0165
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0024 0.0042 0.0095
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0042 0.0154
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.1264 0.2459
Schistosoma mansoni inositol monophosphatase 0.0039 0.0223 0.0433
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0042 0.005
Brugia malayi Pre-SET motif family protein 0.0032 0.0133 0.024
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0211 0.0251
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0211 0.0733
Trypanosoma cruzi Aminopeptidase M1, putative 0.0024 0.0042 0.0095
Schistosoma mansoni hypothetical protein 0.0032 0.0139 0.027
Brugia malayi Peptidase family M1 containing protein 0.0024 0.0042 0.0076
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0211 0.041
Trypanosoma brucei Aminopeptidase M1, putative 0.0024 0.0042 0.0095
Trypanosoma brucei Aminopeptidase M1, putative 0.0024 0.0042 0.0095
Mycobacterium ulcerans beta-lactamase 0.0038 0.0211 0.9472
Leishmania major hypothetical protein, conserved 0.0038 0.0211 0.0474
Trypanosoma cruzi aminopeptidase, putative 0.0024 0.0042 0.0095
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0211 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0211 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0223 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0211 0.0768
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0024 0.0042 0.0095
Echinococcus granulosus GPCR family 2 0.0032 0.0139 0.0165
Brugia malayi Inositol-1 0.0039 0.0223 0.0401
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0042 0.0042
Mycobacterium ulcerans hypothetical protein 0.0038 0.0211 0.9472
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0211 0.0474
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0965 0.1878
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.0042 0.0095
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0382 0.4306 0.7747
Brugia malayi beta-lactamase 0.0038 0.0211 0.038
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0211 0.9472
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0452 0.5142 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0042 0.0042
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0223 0.05
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0223 0.05
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0042 0.005
Brugia malayi hypothetical protein 0.0208 0.2232 0.4016
Echinococcus multilocularis geminin 0.018 0.1897 0.1897
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0042 0.005
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0139 0.025
Loa Loa (eye worm) hypothetical protein 0.0038 0.0211 0.041
Schistosoma mansoni hypothetical protein 0.018 0.1897 0.3689
Trypanosoma brucei lanosterol synthase 0.0395 0.4456 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0024 0.0042 0.0042
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0042 0.005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0965 0.1737
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0211 0.0733
Loa Loa (eye worm) hypothetical protein 0.0032 0.0139 0.027
Mycobacterium tuberculosis Conserved protein 0.0038 0.0211 0.0733
Schistosoma mansoni aminopeptidase A (M01 family) 0.0024 0.0042 0.0082
Schistosoma mansoni hypothetical protein 0.0032 0.0139 0.027
Loa Loa (eye worm) hypothetical protein 0.0038 0.0211 0.041
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0211 0.0733
Onchocerca volvulus 0.0038 0.0211 0.0623
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0211 0.0768
Brugia malayi MH2 domain containing protein 0.0127 0.1264 0.2275
Plasmodium vivax SET domain protein, putative 0.0032 0.0133 0.5393
Trypanosoma brucei aminopeptidase, putative 0.0024 0.0042 0.0095
Onchocerca volvulus 0.0032 0.0133 0.0336
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0133 0.5042
Trichomonas vaginalis set domain proteins, putative 0.0251 0.2749 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0452 0.5142 1
Schistosoma mansoni hypothetical protein 0.0069 0.0583 0.1134
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0133 0.0259
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0223 0.0811
Loa Loa (eye worm) hypothetical protein 0.0102 0.0965 0.1878
Echinococcus granulosus aminopeptidase N 0.0024 0.0042 0.005
Trypanosoma brucei C-8 sterol isomerase, putative 0.0382 0.4306 0.9664
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0139 0.027
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0211 0.0768
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0174 0.0604
Toxoplasma gondii ABC1 family protein 0.0038 0.0211 0.9348
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0211 0.0211
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0042 0.0154
Loa Loa (eye worm) hypothetical protein 0.0024 0.0042 0.0082
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0211 0.041
Loa Loa (eye worm) TATA binding protein associated factor 0.0024 0.0042 0.0082
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0211 0.9472
Schistosoma mansoni hypothetical protein 0.0032 0.0139 0.027
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0024 0.0042 0.0095
Brugia malayi Serotonin receptor 0.0487 0.5558 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0223 0.05
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0042 0.005
Brugia malayi TATA binding protein associated factor 0.0024 0.0042 0.0076
Loa Loa (eye worm) hypothetical protein 0.0382 0.4306 0.8375
Loa Loa (eye worm) hypothetical protein 0.0024 0.0042 0.0082
Brugia malayi hypothetical protein 0.0024 0.0042 0.0076
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0139 0.025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0965 0.1737
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0024 0.0042 0.0095
Loa Loa (eye worm) hypothetical protein 0.0038 0.0211 0.041
Mycobacterium tuberculosis Conserved protein 0.0038 0.0211 0.0733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0211 0.041
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0024 0.0042 0.5
Loa Loa (eye worm) aminopeptidase N 0.0024 0.0042 0.0082
Echinococcus granulosus geminin 0.018 0.1897 0.2258
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.0042 0.0095
Mycobacterium ulcerans aminopeptidase N PepN 0.0024 0.0042 0.19
Trypanosoma cruzi aminopeptidase, putative 0.0024 0.0042 0.0095
Onchocerca volvulus 0.0038 0.0211 0.0623
Mycobacterium tuberculosis Conserved protein 0.0038 0.0211 0.0733
Loa Loa (eye worm) hypothetical protein 0.0038 0.0211 0.041
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0133 0.0133
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0024 0.0042 0.0095
Echinococcus multilocularis GPCR, family 2 0.0032 0.0139 0.0139
Echinococcus multilocularis aminopeptidase N 0.0024 0.0042 0.0042
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0133 0.0259
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0139 0.0139
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0119 0.0142
Entamoeba histolytica aminopeptidase, putative 0.0024 0.0042 0.19
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.1264 0.2459
Loa Loa (eye worm) peptidase family M1 containing protein 0.0024 0.0042 0.0082
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0223 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0244 0.2662 0.9241
Echinococcus granulosus hypothetical protein 0.0726 0.84 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0133 0.0259
Schistosoma mansoni hypothetical protein 0.0032 0.0139 0.027
Onchocerca volvulus 0.0251 0.2749 1
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0583 0.1049
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0223 0.0811
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0139 0.0139
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0024 0.0042 0.0082
Mycobacterium ulcerans aminopeptidase N PepN 0.0024 0.0042 0.19
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0133 0.0159
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0024 0.0042 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0133 0.0133

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.49 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3.13 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3.84 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 67 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 79 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 7.14 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -1 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 67 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 79 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.2 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.63589 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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

1 literature reference was collected for this gene.

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