Detailed information for compound 603723

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.001 | Formula: C21H21ClN4OS2
  • H donors: 0 H acceptors: 3 LogP: 5.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1sc2c(n1)c(C)ccc2)CCCn1cncc1)C=Cc1cccs1.Cl
  • InChi: 1S/C21H20N4OS2.ClH/c1-16-5-2-7-18-20(16)23-21(28-18)25(12-4-11-24-13-10-22-15-24)19(26)9-8-17-6-3-14-27-17;/h2-3,5-10,13-15H,4,11-12H2,1H3;1H
  • InChiKey: NPMFFOZPSATGBO-UHFFFAOYSA-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
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0112 0.0405
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0269 0.0367
Echinococcus granulosus tar DNA binding protein 0.0074 0.0269 0.0257
Loa Loa (eye worm) hypothetical protein 0.0018 0.0012 0.0017
Onchocerca volvulus 0.0324 0.1405 0.6107
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0028 0.0531
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0112 0.0438
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0028 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Loa Loa (eye worm) ctsf protein 0.0018 0.0012 0.0017
Toxoplasma gondii LsmAD domain-containing protein 0.0082 0.0306 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0065 0.0229 0.0311
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0039 0.011 0.0098
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0112 0.0798
Echinococcus multilocularis lamin dm0 0.0028 0.0059 0.0048
Onchocerca volvulus 0.0065 0.0229 0.0952
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0516 0.0736
Onchocerca volvulus 0.0028 0.0059 0.0208
Mycobacterium tuberculosis Conserved protein 0.004 0.0112 0.0798
Brugia malayi beta-lactamase family protein 0.004 0.0112 0.0405
Echinococcus granulosus intermediate filament protein 0.0028 0.0059 0.0048
Schistosoma mansoni lamin 0.0028 0.0059 0.0068
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0059 0.0085
Brugia malayi Sodium/calcium exchanger protein 0.0622 0.2761 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0306 0.0437
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0065 0.0229 0.0311
Mycobacterium ulcerans beta-lactamase 0.004 0.0112 1
Trichomonas vaginalis esterase, putative 0.004 0.0112 0.0438
Echinococcus multilocularis musashi 0.0028 0.0059 0.0048
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0112 0.3401
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Loa Loa (eye worm) solute carrier family 8 0.1554 0.7006 1
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0039 0.011 0.0157
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0028 0.0531
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0039 0.011 0.078
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0269 0.0367
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0018 0.0012 0.0017
Toxoplasma gondii exonuclease III APE 0.0021 0.0028 0.0531
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0039 0.011 0.0098
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0059 0.0215
Loa Loa (eye worm) hypothetical protein 0.0324 0.1405 0.2006
Onchocerca volvulus 0.004 0.0112 0.0438
Mycobacterium ulcerans hypothetical protein 0.004 0.0112 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0269 0.0367
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0065 0.0229 0.0311
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0112 0.0438
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0395 0.0383
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0112 0.0143
Loa Loa (eye worm) fibroinase 0.0018 0.0012 0.0017
Brugia malayi hypothetical protein 0.0082 0.0306 0.1108
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0065 0.0229 0.7384
Trypanosoma cruzi PAB1-binding protein , putative 0.0082 0.0306 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Loa Loa (eye worm) hypothetical protein 0.0065 0.0229 0.0327
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0028 0.0068
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0112 0.0798
Plasmodium vivax SET domain protein, putative 0.0065 0.0229 0.7384
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0274 0.1179 0.5116
Trypanosoma brucei PAB1-binding protein , putative 0.0082 0.0306 1
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0039 0.011 0.0398
Plasmodium vivax hypothetical protein, conserved 0.004 0.0112 0.3401
Brugia malayi Cathepsin L-like precursor 0.0018 0.0012 0.0043
Toxoplasma gondii manganese resistance 1 protein, putative 0.0039 0.011 0.3335
Plasmodium falciparum ataxin-2 like protein, putative 0.0082 0.0306 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.016
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0395 0.0383
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0039 0.011 0.0398
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0063 0.0218 0.0206
Trypanosoma cruzi PAB1-binding protein , putative 0.0082 0.0306 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0018 0.0012 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.011 0.043
Schistosoma mansoni sodium/calcium exchanger 0.1554 0.7006 1
Brugia malayi intermediate filament protein 0.0028 0.0059 0.0215
Brugia malayi TAR-binding protein 0.0074 0.0269 0.0973
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0039 0.011 0.014
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0112 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0269 0.0367
Mycobacterium tuberculosis Conserved protein 0.004 0.0112 0.0798
Echinococcus multilocularis lamin 0.0028 0.0059 0.0048
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0028 0.01
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.016
Echinococcus granulosus lamin dm0 0.0028 0.0059 0.0048
Brugia malayi Pre-SET motif family protein 0.0456 0.2007 0.7267
Brugia malayi MH2 domain containing protein 0.0128 0.0516 0.1868
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0269 0.0973
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0039 0.011 0.0098
Echinococcus granulosus sodium calcium exchanger 0.1554 0.7006 0.7002
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0059 0.0085
Plasmodium falciparum cation/H+ antiporter 0.0039 0.011 0.3335
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0039 0.011 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0028 0.0531
Plasmodium vivax ataxin-2 like protein, putative 0.0082 0.0306 1
Leishmania major cathepsin L-like protease 0.0067 0.0238 0.7689
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0065 0.0229 0.0217
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0062 0.0211 0.6784
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0028 0.0016
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0028 0.0531
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0395 0.0383
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0028 0.0039
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.0516 0.0736
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0238 0.7689
Brugia malayi Papain family cysteine protease containing protein 0.0018 0.0012 0.0043
Loa Loa (eye worm) hypothetical protein 0.0039 0.011 0.0157
Trypanosoma cruzi major cysteine proteinase, putative 0.0053 0.0172 0.5458
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0112 0.3401
Treponema pallidum hypothetical protein 0.0039 0.011 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0112 0.016
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Leishmania major hypothetical protein, conserved 0.004 0.0112 0.3401
Schistosoma mansoni hypothetical protein 0.0037 0.0099 0.0125
Loa Loa (eye worm) hypothetical protein 0.0039 0.011 0.0157
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0039 0.011 0.043
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Toxoplasma gondii ABC1 family protein 0.004 0.0112 0.3401
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.016
Onchocerca volvulus 0.004 0.0112 0.0438
Schistosoma mansoni hypothetical protein 0.0039 0.011 0.014
Brugia malayi Cathepsin L-like precursor 0.0018 0.0012 0.0043
Brugia malayi RNA binding protein 0.0074 0.0269 0.0973
Loa Loa (eye worm) hypothetical protein 0.0622 0.2761 0.3942
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0112 1
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0269 0.0384
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.016
Echinococcus multilocularis sodium calcium exchanger 0.1554 0.7006 0.7002
Brugia malayi hypothetical protein 0.0053 0.0173 0.0628
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0028 0.0068
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0112 0.01
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Echinococcus multilocularis tumor protein p63 0.2211 1 1
Plasmodium vivax cation/H+ antiporter, putative 0.0039 0.011 0.3335
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0112 0.0438
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.011 0.043
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0028 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.0395 0.1429
Onchocerca volvulus 0.0028 0.0059 0.0208
Brugia malayi Pre-SET motif family protein 0.0065 0.0229 0.083
Loa Loa (eye worm) RNA binding protein 0.0074 0.0269 0.0384
Brugia malayi Cathepsin L-like precursor 0.0018 0.0012 0.0043
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0065 0.0229 0.0311
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0274 0.1179 0.5116
Schistosoma mansoni na/ca exchanger 0.0039 0.011 0.014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0395 0.0547
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 0.0395 0.0563
Mycobacterium tuberculosis Conserved protein 0.004 0.0112 0.0798
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0269 0.0257
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0112 0.0798
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0028 0.0016
Leishmania major hypothetical protein, conserved 0.0082 0.0306 1
Loa Loa (eye worm) cysteine protease 0.0018 0.0012 0.0017
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.016
Trypanosoma cruzi cruzipain precursor, putative 0.0067 0.0238 0.7689
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0395 0.0383
Echinococcus granulosus histone lysine methyltransferase setb 0.0065 0.0229 0.0217
Mycobacterium leprae conserved hypothetical protein 0.004 0.0112 1
Brugia malayi beta-lactamase 0.004 0.0112 0.0405
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0238 0.7689
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.016
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0112 0.0143
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0028 0.1593
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0039 0.011 0.0098
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Onchocerca volvulus 0.004 0.0112 0.0438
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0028 0.0531
Brugia malayi Cathepsin L-like precursor 0.0018 0.0012 0.0043
Plasmodium falciparum ataxin-2 like protein, putative 0.0082 0.0306 1
Schistosoma mansoni cellular tumor antigen P53 0.0324 0.1405 0.1992
Trichomonas vaginalis set domain proteins, putative 0.0519 0.2293 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0395 0.0547
Loa Loa (eye worm) beta-lactamase 0.004 0.0112 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.011 0.043
Mycobacterium ulcerans lipase LipD 0.004 0.0112 1
Schistosoma mansoni lamin 0.0028 0.0059 0.0068
Trypanosoma cruzi cysteine peptidase, putative 0.0067 0.0238 0.7689
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0112 0.3031
Brugia malayi Cathepsin L-like precursor 0.0018 0.0012 0.0043
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0456 0.2007 0.2864
Schistosoma mansoni ap endonuclease 0.0021 0.0028 0.0022
Schistosoma mansoni ap endonuclease 0.0021 0.0028 0.0022
Leishmania major cathepsin L-like protease 0.0067 0.0238 0.7689
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0039 0.011 0.014
Leishmania major cathepsin L-like protease 0.0067 0.0238 0.7689
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0269 0.0367
Loa Loa (eye worm) hypothetical protein 0.0039 0.011 0.0157
Loa Loa (eye worm) hypothetical protein 0.0028 0.0057 0.0081
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0112 0.0798
Brugia malayi beta-lactamase family protein 0.004 0.0112 0.0405
Schistosoma mansoni intermediate filament proteins 0.0028 0.0059 0.0068
Onchocerca volvulus 0.0519 0.2293 1
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0112 0.01
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0112 0.0798
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0112 0.0438
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0112 0.0798
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0065 0.0229 0.0217
Loa Loa (eye worm) hypothetical protein 0.0028 0.0059 0.0085
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0112 0.0438
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0037 0.0099 0.0088
Mycobacterium leprae Probable lipase LipE 0.004 0.0112 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0269 0.0384
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0112 0.0798
Echinococcus granulosus lamin 0.0028 0.0059 0.0048
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0037 0.0099 0.0088
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0067 0.0238 0.7559
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.1085 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0395 0.0547
Brugia malayi Cathepsin L-like precursor 0.0018 0.0012 0.0043

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 2 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 6.56 % 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) = 9 % 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) = 12.61 % 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) = 12.7 % 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) = 91 % 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) = 4.08 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -6 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 9 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 91 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.89 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.28208 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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