Detailed information for compound 601342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.38 | Formula: C27H20Cl2N4O
  • H donors: 3 H acceptors: 2 LogP: 6.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)c1ccc(cc1)c1nc2c([nH]1)c(C)ccc2
  • InChi: 1S/C27H20Cl2N4O/c1-16-3-2-4-24-25(16)33-26(32-24)19-7-5-17(6-8-19)18-9-11-20(12-10-18)30-27(34)31-21-13-14-22(28)23(29)15-21/h2-15H,1H3,(H,32,33)(H2,30,31,34)
  • InChiKey: LDTSCTOGVWLWJO-UHFFFAOYSA-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 sex comb on midleg homolog 0.0047 0.0054 0.0054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0051 0.0051
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.6235 1 1
Giardia lamblia DINP protein human, muc B family 0.002 0.001 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.001 0.0018
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3673 0.5882 1
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.001 0.0018
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0992 0.1573 0.156
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0029 0.0029
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.001 0.0018
Schistosoma mansoni hypothetical protein 0.0031 0.0029 0.0029
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0992 0.1573 0.1573
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0029 0.0029
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0016 0.0016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0051 0.0051
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0029 0.0029
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0174 0.0174
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0064 0.0064
Echinococcus granulosus thymidylate synthase 0.0992 0.1573 0.1573
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0088 0.0088
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0007 0.0011
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0016 0.0016
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0016 0.0009
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.0027 0.0027
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0016 0.0016
Brugia malayi thymidylate synthase 0.0992 0.1573 0.1573
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3673 0.5882 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0472 0.0737 0.1254
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.001 0.0018
Loa Loa (eye worm) thymidylate synthase 0.0992 0.1573 0.1573
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.6235 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.001 0.0018
Mycobacterium ulcerans DNA polymerase IV 0.002 0.001 0.0004
Brugia malayi mbt repeat family protein 0.0047 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.0068 0.0088 0.0088
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0064 0.0064
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0054 0.0054
Brugia malayi hypothetical protein 0.003 0.0027 0.0027
Echinococcus multilocularis dna polymerase eta 0.002 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0007
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0184 0.0274 0.0274
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0016 0.0009
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0005 0.0005
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3673 0.5882 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.001 0.001
Trypanosoma brucei unspecified product 0.0014 0.0001 0.0001
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.001 0.0018
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0064 0.0064
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0007 0.0011
Echinococcus multilocularis GPCR, family 2 0.0031 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0047 0.0054 0.0054
Chlamydia trachomatis dihydrofolate reductase 0.6235 1 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0064 0.0064
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.0027 0.0027
Trypanosoma brucei unspecified product 0.0014 0.0001 0.0001
Brugia malayi Dihydrofolate reductase 0.6235 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0016 0.3428
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Echinococcus multilocularis thymidylate synthase 0.0992 0.1573 0.1573
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Echinococcus multilocularis geminin 0.0174 0.0259 0.0259
Leishmania major DNA polymerase eta, putative 0.002 0.001 0.0018
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0737 1
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0054 0.0054
Echinococcus granulosus dihydrofolate reductase 0.6235 1 1
Schistosoma mansoni hypothetical protein 0.0174 0.0259 0.0259
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0992 0.1573 0.1573
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0007
Schistosoma mansoni transcription factor LCR-F1 0.003 0.0027 0.0027
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0001 0.0001
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0064 0.0064
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0016 0.0027
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0029 0.0029
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0138 0.0138
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.001 0.001
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.001 0.0018
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.001 0.001
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.001 0.001
Echinococcus granulosus zinc finger transcription factor gli2 0.0258 0.0393 0.0393
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0054 0.0054
Schistosoma mansoni dihydrofolate reductase 0.6235 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Leishmania major DNA polymerase kappa, putative 0.002 0.001 0.0018
Onchocerca volvulus 0.0047 0.0054 0.0242
Entamoeba histolytica hypothetical protein 0.003 0.0027 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0054 0.0242
Brugia malayi mbt repeat family protein 0.0047 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0099 0.0138 0.0138
Mycobacterium ulcerans thymidylate synthase 0.0992 0.1573 0.1568
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0001 0.0001
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0007 0.0007
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3673 0.5882 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.001 0.001
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0016 0.0027
Loa Loa (eye worm) hypothetical protein 0.0053 0.0064 0.0064
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0016 0.0027
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0029 0.0029
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0005 0.0005
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0016 0.3428
Echinococcus granulosus dna polymerase kappa 0.002 0.001 0.001
Echinococcus multilocularis zinc finger transcription factor gli2 0.0258 0.0393 0.0393
Schistosoma mansoni hypothetical protein 0.0031 0.0029 0.0029
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0174 0.0174
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0054 0.0054
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0016 0.0016
Entamoeba histolytica hypothetical protein 0.003 0.0027 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0007
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0054 0.0054
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.001 0.0018
Loa Loa (eye worm) hypothetical protein 0.0023 0.0016 0.0016
Loa Loa (eye worm) zinc finger protein 0.0258 0.0393 0.0393
Onchocerca volvulus 0.0992 0.1573 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0016 0.0016
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.6235 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.001 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.001 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0051 0.0051
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0138 0.0138
Schistosoma mansoni DNA polymerase eta 0.002 0.001 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Echinococcus granulosus dna polymerase eta 0.002 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0023 0.0016 0.0016
Echinococcus granulosus geminin 0.0174 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0283 0.0434 0.0434
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Brugia malayi MH2 domain containing protein 0.0121 0.0174 0.0174
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.001 0.0018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0051 0.0051
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3673 0.5882 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0054 0.0054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0051 0.0051
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0064 0.0064
Schistosoma mansoni hypothetical protein 0.003 0.0027 0.0027
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0016 0.0009
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0051 0.0051
Mycobacterium ulcerans hypothetical protein 0.0023 0.0016 0.0009
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0054 0.0054
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.001 0.0018
Entamoeba histolytica hypothetical protein 0.003 0.0027 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0051 0.0051
Echinococcus granulosus GPCR family 2 0.0031 0.0029 0.0029
Loa Loa (eye worm) MBCTL1 0.0053 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.002 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0017 0.0007 0.0007
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0016 0.0009
Loa Loa (eye worm) hypothetical protein 0.0023 0.0016 0.0016
Mycobacterium ulcerans DNA polymerase IV 0.002 0.001 0.0004
Loa Loa (eye worm) hypothetical protein 0.0068 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0031 0.0029 0.0029
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0184 0.0274 0.0274
Echinococcus multilocularis dna polymerase kappa 0.002 0.001 0.001
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0016 0.0009
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0029 0.0029
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0016 0.0009
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.001 0.0018
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0016 0.0009
Entamoeba histolytica hypothetical protein 0.003 0.0027 1
Echinococcus multilocularis dihydrofolate reductase 0.6235 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3673 0.5882 1
Brugia malayi hypothetical protein 0.0472 0.0737 0.0737
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0051 0.0051
Schistosoma mansoni hypothetical protein 0.0174 0.0259 0.0259
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0051 0.0051
Loa Loa (eye worm) dihydrofolate reductase 0.6235 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0472 0.0737 0.0737
Schistosoma mansoni hypothetical protein 0.0031 0.0029 0.0029
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0031 0.0029 0.0029
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0016 0.3428
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.001 0.001
Brugia malayi Zinc finger, C2H2 type family protein 0.0258 0.0393 0.0393
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0029 0.0029
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0001 0.0001
Trypanosoma brucei unspecified product 0.002 0.001 0.0018
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0005 0.0005

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) = 1.71 % 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) = 1.99 % 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) = 2.18 % 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) = 37 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 100 % 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) = 3.03 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 37 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 101 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.08 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.82566 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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