Detailed information for compound 1342545

Basic information

Technical information
  • TDR Targets ID: 1342545
  • Name: 1-(4-chlorophenyl)-3-(5-pyridin-4-yl-1,3,4-th iadiazol-2-yl)urea
  • MW: 331.78 | Formula: C14H10ClN5OS
  • H donors: 2 H acceptors: 4 LogP: 2.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nnc(s1)c1ccncc1)Nc1ccc(cc1)Cl
  • InChi: 1S/C14H10ClN5OS/c15-10-1-3-11(4-2-10)17-13(21)18-14-20-19-12(22-14)9-5-7-16-8-6-9/h1-8H,(H2,17,18,20,21)
  • InChiKey: OIQSVOVTWPXCTN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-chlorophenyl)-3-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]urea
  • Oprea1_721861
  • ZINC00522804
  • 1-(4-Chloro-phenyl)-3-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-urea
  • BAS 04858430
  • MLS000559246
  • SMR000178208
  • STK068253
  • Oprea1_667777

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens myeloid cell leukemia 1 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.01 0.0384 0.0368
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0017 0.5
Schistosoma mansoni hypothetical protein 0.01 0.0384 0.0368
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0052 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0185 0.0185
Brugia malayi hypothetical protein 0.003 0.0052 0.0052
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.01 0.0384 0.0368
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0017 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0052 0.2319
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1272 0.1257
Brugia malayi MH2 domain containing protein 0.0144 0.0596 0.0596
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0017 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0856 0.3999 0.3989
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.01 0.0384 0.0368
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0165 1
Echinococcus multilocularis sodium bile acid cotransporter 0.211 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0286 0.1272 0.1257
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.0088 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.0165 0.0147
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0165 0.0165
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0165 1
Schistosoma mansoni apoptosis regulator bax 0.01 0.0384 0.0368
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.0088 0.4775
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.4591 0.4581
Onchocerca volvulus Huntingtin homolog 0.0148 0.0614 0.0437
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0052 0.2319
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0246 0.0229
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0246 0.0229
Schistosoma mansoni hypothetical protein 0.0205 0.0885 0.0869
Loa Loa (eye worm) hypothetical protein 0.0054 0.0165 0.0147
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.01 0.0384 0.0368
Schistosoma mansoni sodium-bile acid cotransporter related 0.211 1 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.01 0.0384 0.0368
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0246 0.0229
Leishmania major DNA polymerase eta, putative 0.0038 0.0088 0.4775
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0596 0.0579
Onchocerca volvulus Huntingtin homolog 0.0148 0.0614 0.0437
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0017 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.01 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0148 0.0614 0.0597
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0052 0.2319
Schistosoma mansoni hypothetical protein 0.0205 0.0885 0.0869
Schistosoma mansoni hypothetical protein 0.01 0.0384 0.0368
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0017 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0246 0.0229
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0596 0.0579
Schistosoma mansoni sodium-bile acid cotransporter 0.1254 0.5907 0.59
Echinococcus granulosus geminin 0.0205 0.0885 0.0869
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0017 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0246 0.0229
Echinococcus multilocularis geminin 0.0205 0.0885 0.0869
Loa Loa (eye worm) hypothetical protein 0.0148 0.0614 0.0597
Echinococcus multilocularis sodium bile acid cotransporter 0.211 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0246 0.0229
Loa Loa (eye worm) hypothetical protein 0.01 0.0383 0.0366
Giardia lamblia DINP protein human, muc B family 0.0023 0.0017 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0052 0.2319
Schistosoma mansoni hypothetical protein 0.0058 0.0185 0.0167
Brugia malayi jmjC domain containing protein 0.0071 0.0246 0.0246
Onchocerca volvulus 0.211 1 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0185 0.0167
Loa Loa (eye worm) hypothetical protein 0.211 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.211 1 1
Leishmania major DNA polymerase eta, putative 0.0054 0.0165 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0052 0.0034
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0246 0.0229
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1272 0.1257
Echinococcus granulosus sodium bile acid cotransporter 0.211 1 1
Brugia malayi hypothetical protein 0.0286 0.1272 0.1272
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0383 1
Echinococcus multilocularis sodium bile acid cotransporter 0.211 1 1
Brugia malayi jmjC domain containing protein 0.0071 0.0246 0.0246
Loa Loa (eye worm) hypothetical protein 0.01 0.0384 0.0368
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0383 1
Echinococcus granulosus dna polymerase eta 0.0054 0.0165 0.0147
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0052 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 0.0165 0.0147
Loa Loa (eye worm) apoptosis regulator protein 0.01 0.0384 0.0368
Echinococcus granulosus sodium bile acid cotransporter 0.211 1 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.01 0.0384 0.0368
Brugia malayi hypothetical protein 0.0148 0.0614 0.0614
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0246 0.0229
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0052 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.109717268 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)] ChEMBL. No reference
IC50 (functional) 30.65 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 40 uM Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4147 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 3.6626 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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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