Detailed information for compound 1425902

Basic information

Technical information
  • TDR Targets ID: 1425902
  • Name: T5229778
  • MW: 365.744 | Formula: C16H13ClFN3O4
  • H donors: 2 H acceptors: 4 LogP: 2.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)c1ccccc1F)OCC(=O)Nc1cccnc1Cl
  • InChi: 1S/C16H13ClFN3O4/c17-15-12(6-3-7-19-15)21-13(22)9-25-14(23)8-20-16(24)10-4-1-2-5-11(10)18/h1-7H,8-9H2,(H,20,24)(H,21,22)
  • InChiKey: KEFCGJFMFBEHRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS001007462
  • SMR000352601

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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 MH1 domain containing protein 0.0034 0.0214 0.0214
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0214 0.0108
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.2983 0.2983
Echinococcus multilocularis tar DNA binding protein 0.0255 0.3296 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0255 0.3296 0.3296
Schistosoma mansoni hypothetical protein 0.0233 0.2983 0.4265
Onchocerca volvulus 0.0319 0.4181 1
Schistosoma mansoni smad1 5 8 and 0.0034 0.0214 0.0051
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.0419 0.1701
Brugia malayi RNA recognition motif domain containing protein 0.0255 0.3296 0.3296
Brugia malayi hypothetical protein 0.0144 0.174 0.174
Plasmodium falciparum ataxin-2 like protein, putative 0.0133 0.1584 1
Brugia malayi latrophilin 2 splice variant baaae 0.0503 0.6752 0.6752
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0214 0.0108
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0049 0.0419 0.5
Brugia malayi N-terminal motif family protein 0.0175 0.2182 0.2182
Loa Loa (eye worm) RNA binding protein 0.0255 0.3296 0.3296
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0214 0.0108
Echinococcus multilocularis Smad4 0.0034 0.0214 0.0108
Trypanosoma brucei PAB1-binding protein , putative 0.0133 0.1584 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0419 0.0766
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0736 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.018 0.018
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0419 0.0766
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.018 0.5
Brugia malayi TAR-binding protein 0.0255 0.3296 0.3296
Schistosoma mansoni hypothetical protein 0.0503 0.6752 1
Brugia malayi Latrophilin receptor protein 2 0.0233 0.2983 0.2983
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.2182 0.5003
Brugia malayi hypothetical protein 0.0032 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0319 0.4181 0.4181
Schistosoma mansoni hypothetical protein 0.0233 0.2983 0.4265
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0049 0.0419 0.0363
Brugia malayi hypothetical protein 0.0086 0.0929 0.0929
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0419 0.1701
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0049 0.0419 0.1701
Brugia malayi DKFZp564C0469 protein 0.0032 0.018 0.018
Toxoplasma gondii LsmAD domain-containing protein 0.0133 0.1584 1
Brugia malayi Pax transcription activation domain interacting protein 0.0032 0.018 0.018
Chlamydia trachomatis DNA ligase 0.0032 0.018 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0032 0.018 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0233 0.2983 0.2983
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0032 0.018 0.5
Treponema pallidum DNA ligase (lig) 0.0032 0.018 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0032 0.018 0.5
Trichomonas vaginalis replication factor C large subunit, putative 0.0032 0.018 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0133 0.1584 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0049 0.0419 0.0766
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0059 0.0565 0.1234
Loa Loa (eye worm) isocitrate dehydrogenase 0.0049 0.0419 0.0419
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0214 0.0214
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0233 0.2983 0.8997
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0214 0.0051
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0032 0.018 0.5
Echinococcus multilocularis GPCR, family 2 0.0233 0.2983 0.8997
Loa Loa (eye worm) hypothetical protein 0.0032 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0032 0.018 0.018
Entamoeba histolytica hypothetical protein 0.0144 0.174 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0032 0.018 0.5
Giardia lamblia Replication factor C, subunit 1 0.0032 0.018 0.5
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0032 0.018 0.018
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.0736 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0233 0.2983 0.2983
Loa Loa (eye worm) TAR-binding protein 0.0255 0.3296 0.3296
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0233 0.2983 0.8997
Loa Loa (eye worm) hypothetical protein 0.0032 0.018 0.018
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0233 0.2983 0.8997
Loa Loa (eye worm) hypothetical protein 0.0032 0.018 0.018
Brugia malayi topoisomerase 0.0032 0.018 0.018
Brugia malayi RNA binding protein 0.0255 0.3296 0.3296
Schistosoma mansoni hypothetical protein 0.0144 0.174 0.2374
Echinococcus multilocularis isocitrate dehydrogenase 0.0049 0.0419 0.0766
Schistosoma mansoni smad 0.0034 0.0214 0.0051
Schistosoma mansoni tar DNA-binding protein 0.0255 0.3296 0.4741
Schistosoma mansoni tar DNA-binding protein 0.0255 0.3296 0.4741
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0049 0.0419 0.1701
Brugia malayi MH2 domain containing protein 0.0034 0.0214 0.0214
Brugia malayi hypothetical protein 0.0133 0.1584 0.1584
Schistosoma mansoni tar DNA-binding protein 0.0255 0.3296 0.4741
Loa Loa (eye worm) transcription factor SMAD2 0.0503 0.6753 0.6753
Loa Loa (eye worm) hypothetical protein 0.0133 0.1584 0.1584
Brugia malayi Calcitonin receptor-like protein seb-1 0.0736 1 1
Brugia malayi MH1 domain containing protein 0.0034 0.0214 0.0214
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0144 0.174 0.5008
Echinococcus granulosus smad 0.0034 0.0214 0.0108
Schistosoma mansoni tar DNA-binding protein 0.0255 0.3296 0.4741
Loa Loa (eye worm) hypothetical protein 0.0032 0.018 0.018
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0049 0.0419 0.1701
Schistosoma mansoni tar DNA-binding protein 0.0255 0.3296 0.4741
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0049 0.0419 0.0766
Schistosoma mansoni hypothetical protein 0.0233 0.2983 0.4265
Plasmodium vivax ataxin-2 like protein, putative 0.0133 0.1584 1
Toxoplasma gondii isocitrate dehydrogenase 0.0049 0.0419 0.1701
Loa Loa (eye worm) MH2 domain-containing protein 0.0503 0.6753 0.6753
Echinococcus granulosus tar DNA binding protein 0.0255 0.3296 1
Echinococcus granulosus GPCR family 2 0.0233 0.2983 0.8997
Trypanosoma cruzi PAB1-binding protein , putative 0.0133 0.1584 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0144 0.174 0.5008
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0032 0.018 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.018 0.5
Schistosoma mansoni hypothetical protein 0.0233 0.2983 0.4265
Brugia malayi Smad1 0.0034 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.0503 0.6752 0.6752
Entamoeba histolytica hypothetical protein 0.0144 0.174 1
Entamoeba histolytica hypothetical protein 0.0144 0.174 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0049 0.0419 0.0766
Schistosoma mansoni Smad4 0.0034 0.0214 0.0051
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0049 0.0419 0.1701
Brugia malayi Isocitrate dehydrogenase 0.0049 0.0419 0.0419
Schistosoma mansoni transcription factor LCR-F1 0.0144 0.174 0.2374
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0059 0.0565 0.1234
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0214 0.0108
Brugia malayi MH2 domain containing protein 0.0034 0.0214 0.0214
Brugia malayi hypothetical protein 0.0319 0.4181 0.4181
Entamoeba histolytica hypothetical protein 0.0144 0.174 1
Brugia malayi MH2 domain containing protein 0.0503 0.6753 0.6753
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0049 0.0419 0.1701
Loa Loa (eye worm) hypothetical protein 0.0175 0.2182 0.2182
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0032 0.018 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0233 0.2983 0.8997
Echinococcus multilocularis smad 0.0034 0.0214 0.0108
Echinococcus granulosus Smad4 0.0034 0.0214 0.0108
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0214 0.0214
Plasmodium falciparum ataxin-2 like protein, putative 0.0133 0.1584 1
Leishmania major hypothetical protein, conserved 0.0133 0.1584 1
Schistosoma mansoni smad1 5 8 and 0.0034 0.0214 0.0051
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.018 0.5
Brugia malayi isocitrate dehydrogenase 0.0049 0.0419 0.0419
Schistosoma mansoni smad1 5 8 and 0.0034 0.0214 0.0051
Brugia malayi hypothetical protein 0.0032 0.018 0.018
Loa Loa (eye worm) Smad1 0.0034 0.0214 0.0214
Schistosoma mansoni hypothetical protein 0.0059 0.0565 0.0585

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.7667 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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