Detailed information for compound 451042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.41 | Formula: C24H17N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(=O)c2c(c1=O)n1cccc1c1c2c2cc(OCc3ccccc3)ccc2[nH]1
  • InChi: 1S/C24H17N3O3/c1-26-23(28)20-19-16-12-15(30-13-14-6-3-2-4-7-14)9-10-17(16)25-21(19)18-8-5-11-27(18)22(20)24(26)29/h2-12,25H,13H2,1H3
  • InChiKey: LUYTWKQSXTUSAM-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
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0106 0.4327
Echinococcus granulosus tar DNA binding protein 0.0064 0.0246 0.0246
Brugia malayi RNA binding protein 0.0064 0.0246 0.18
Brugia malayi TAR-binding protein 0.0064 0.0246 0.18
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0246 0.0283
Echinococcus multilocularis disco interacting protein 2 0.0037 0.01 0.01
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0106 0.0588
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0276 0.1408 1
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0057 0.0186
Brugia malayi jmjC domain containing protein 0.0036 0.0091 0.0476
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0025 0.0176
Echinococcus granulosus dna polymerase eta 0.0064 0.0245 0.0245
Schistosoma mansoni hypothetical protein 0.0029 0.0057 0.0065
Echinococcus multilocularis kinesin family 1 0.1841 1 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0084 0.0356 0.0356
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0229 0.1652
Brugia malayi hypothetical protein 0.0152 0.0732 0.5943
Loa Loa (eye worm) hypothetical protein 0.0152 0.0732 0.5943
Echinococcus granulosus L aminoadipate semialdehyde 0.0084 0.0356 0.0356
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0091 0.0091
Trypanosoma cruzi DNA polymerase eta, putative 0.0064 0.0245 1
Leishmania major DNA polymerase eta, putative 0.0064 0.0245 1
Onchocerca volvulus 0.0152 0.0732 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0172 0.117
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0041 0.1659
Brugia malayi ImpB/MucB/SamB family protein 0.0064 0.0245 0.1794
Brugia malayi CXXC zinc finger family protein 0.0032 0.0073 0.0324
Echinococcus multilocularis geminin 0.0171 0.0834 0.0834
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0082 0.0344 0.2442
Giardia lamblia DINP protein human, muc B family 0.0038 0.0106 0.0429
Echinococcus granulosus GPCR family 2 0.0047 0.0152 0.0152
Entamoeba histolytica hypothetical protein 0.0024 0.0025 0.0205
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0035 0.0289
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0556 0.4446
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0106 0.0106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0149 0.0149
Trypanosoma brucei unspecified product 0.0038 0.0106 0.4327
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0106 0.0588
Brugia malayi jmjC domain containing protein 0.0096 0.0424 0.3317
Schistosoma mansoni hypothetical protein 0.0047 0.0152 0.0175
Schistosoma mansoni hypothetical protein 0.0047 0.0152 0.0175
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0106 0.0106
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0057 0.0057
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0037 0.01 0.0115
Loa Loa (eye worm) hypothetical protein 0.0037 0.01 0.0551
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0106 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0239 0.1208 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0057 0.0186
Plasmodium falciparum kinesin-5 0.0239 0.1208 0.8579
Treponema pallidum hypothetical protein 0.0276 0.1408 1
Schistosoma mansoni hypothetical protein 0.1602 0.8687 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0041 0.1659
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0276 0.1408 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0246 0.18
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Echinococcus granulosus peregrin 0.0029 0.0057 0.0057
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0057 0.0065
Loa Loa (eye worm) RNA binding protein 0.0064 0.0246 0.18
Trypanosoma brucei unspecified product 0.0026 0.0041 0.1659
Schistosoma mansoni hypothetical protein 0.0101 0.0451 0.0519
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0149 0.0969
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0276 0.1408 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.0424 0.0424
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0149 0.0171
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.0708 0.5738
Toxoplasma gondii hypothetical protein 0.0082 0.0344 0.2847
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0276 0.1408 1
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0315 0.0363
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.0424 0.0424
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0149 0.0149
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.3387
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0246 0.18
Leishmania major DNA polymerase eta, putative 0.0037 0.01 0.4072
Brugia malayi MH2 domain containing protein 0.012 0.0556 0.4446
Brugia malayi Kinesin motor domain containing protein 0.0239 0.1208 1
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0057 0.0403
Echinococcus granulosus geminin 0.0171 0.0834 0.0834
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0057 0.0057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0149 0.0149
Schistosoma mansoni hypothetical protein 0.0171 0.0834 0.096
Trypanosoma brucei DNA polymerase eta, putative 0.0064 0.0245 1
Schistosoma mansoni hypothetical protein 0.0047 0.0152 0.0175
Echinococcus granulosus disco interacting protein 2 0.0037 0.01 0.01
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0035 0.0248
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0106 0.0588
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0106 0.0607
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0.0025 0.5
Echinococcus multilocularis dna polymerase eta 0.0064 0.0245 0.0245
Plasmodium falciparum phd finger protein, putative 0.0029 0.0057 0.0403
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0057 0.047
Loa Loa (eye worm) hypothetical protein 0.0148 0.0708 0.5738
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Echinococcus granulosus dna polymerase kappa 0.0038 0.0106 0.0106
Entamoeba histolytica kinesin, putative 0.0239 0.1208 1
Leishmania major hypothetical protein, conserved 0.0025 0.0035 0.1422
Trypanosoma brucei unspecified product 0.0026 0.0041 0.1659
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0106 0.0607
Loa Loa (eye worm) hypothetical protein 0.0084 0.0356 0.2735
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0106 0.0106
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0149 0.0969
Echinococcus granulosus cpg binding protein 0.0032 0.0073 0.0073
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0106 0.0122
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0084 0.0356 0.2735
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0091 0.0091
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0106 0.4327
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0246 0.0246
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0149 0.0171
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0152 0.1002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.0708 0.5738
Echinococcus multilocularis cpg binding protein 0.0032 0.0073 0.0073
Brugia malayi PHD-finger family protein 0.0029 0.0057 0.0186
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0025 0.101
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.01 0.0827
Toxoplasma gondii kinesin motor domain-containing protein 0.0239 0.1208 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.3387
Echinococcus multilocularis peregrin 0.0029 0.0057 0.0057
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0152 0.0152
Leishmania major phosphopantetheinyl transferase-like protein 0.0024 0.0025 0.101
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.0025 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0073 0.0324
Schistosoma mansoni DNA polymerase eta 0.0064 0.0245 0.0282
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0106 0.4327
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0091 0.0104
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0024 0.0025 0.0205
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0035 0.0248
Schistosoma mansoni hypothetical protein 0.0047 0.0152 0.0175
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0149 0.0149
Giardia lamblia Kinesin-5 0.0239 0.1208 1
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.012 0.012
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0246 0.18
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Loa Loa (eye worm) hypothetical protein 0.0101 0.0451 0.3546
Schistosoma mansoni kinesin eg-5 0.0239 0.1208 0.1391
Leishmania major DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.0708 0.5738
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.3387
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0106 0.0122
Loa Loa (eye worm) hypothetical protein 0.0064 0.0245 0.1794
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.01 0.309
Plasmodium vivax kinesin-5 0.0239 0.1208 0.8579
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0556 0.4446
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0041 0.1659
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0246 0.0283
Schistosoma mansoni cpg binding protein 0.0032 0.0073 0.0084
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0035 0.1422
Echinococcus multilocularis GPCR, family 2 0.0047 0.0152 0.0152
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0152 0.0152
Brugia malayi Disco-interacting protein 2 homolog 0.0037 0.01 0.0551
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0106 0.0879
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0152 0.0152
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0091 0.0476
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0106 0.4327
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0025 0.0176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0149 0.0171
Brugia malayi Bromodomain containing protein 0.0029 0.0057 0.0186
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0035 0.0248
Onchocerca volvulus 0.0084 0.0356 0.4427
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0106 0.4327
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0152 0.1002
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0057 0.047
Echinococcus granulosus jumonji domain containing protein 0.0041 0.012 0.012
Schistosoma mansoni cpg binding protein 0.0032 0.0073 0.0084
Loa Loa (eye worm) hypothetical protein 0.0047 0.0152 0.1002
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0084 0.0356 0.0409
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0091 0.0104
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.0451 0.3546
Schistosoma mansoni cpg binding protein 0.0032 0.0073 0.0084
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0152 0.1002
Onchocerca volvulus 0.0037 0.01 0.0633
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.0106 0.0588
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0152 0.0152
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0246 0.0283
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0246 0.0283
Schistosoma mansoni hypothetical protein 0.0171 0.0834 0.096
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0106 0.3387
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0106 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0276 0.1408 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0246 0.0283
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0024 0.0025 0.0205
Onchocerca volvulus 0.0032 0.0073 0.024

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of topoisomerase 1 upto 50 uM ChEMBL. 17582773
Activity (binding) Inhibition of topoisomerase 1 ChEMBL. 17582773
Activity (binding) 0 Binding affinity to DNA assesed as melting temperature ChEMBL. 17582773
Activity (binding) 0 Inhibition of topoisomerase 1 ChEMBL. 17582773
Activity (binding) 0 Inhibition of topoisomerase 1 upto 50 uM ChEMBL. 17582773
IC50 (binding) 0 Inhibition of human Chk1 ChEMBL. 17582773
IC50 (functional) = 20 uM Antiproliferative activity against human A549 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 20 uM Antiproliferative activity against human A549 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 22.7 uM Antiproliferative activity against human DU145 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 22.7 uM Antiproliferative activity against human DU145 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 35.9 uM Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 35.9 uM Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 42.7 uM Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 42.7 uM Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
Inhibition (binding) = 10.3 % Inhibition of human Chk1 at 10 uM ChEMBL. 17582773
Inhibition (binding) = 10.3 % Inhibition of human Chk1 at 10 uM ChEMBL. 17582773

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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