Detailed information for compound 435838

Basic information

Technical information
  • TDR Targets ID: 435838
  • Name: 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carba moyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene -2-carboxamide
  • MW: 507.78 | Formula: C20H13Cl3N6O2S
  • H donors: 2 H acceptors: 5 LogP: 5.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)NC(=O)c1scc(c1Cl)Cn1cnnn1
  • InChi: 1S/C20H13Cl3N6O2S/c21-12-1-4-14(5-2-12)25-19(30)15-7-13(22)3-6-16(15)26-20(31)18-17(23)11(9-32-18)8-29-10-24-27-28-29/h1-7,9-10H,8H2,(H,25,30)(H,26,31)
  • InChiKey: XAUOSNVKTOUKQA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-chloro-N-[4-chloro-2-[(4-chloroanilino)-oxomethyl]phenyl]-4-(1-tetrazolylmethyl)-2-thiophenecarboxamide
  • 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)thiophene-2-carboxamide
  • 3-chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]-oxomethyl]phenyl]-4-(1-tetrazolylmethyl)-2-thiophenecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

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
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0055 0.0047
Echinococcus multilocularis calpain A 0.0068 0.0364 0.1474
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1518 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0214 0.0214
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0245 0.0245
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0087 0.0295
Schistosoma mansoni hypothetical protein 0.0034 0.014 0.1264
Schistosoma mansoni calpain (C02 family) 0.0019 0.0041 0.0235
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0245 0.0245
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0041 0.0096
Loa Loa (eye worm) hypothetical protein 0.0074 0.0406 0.0406
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0019 0.0039 0.5
Loa Loa (eye worm) calpain 0.0019 0.0041 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0218 0.207
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0021 0.0021
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0041 0.0235
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1518 1 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0468 0.3023 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0218 0.207
Echinococcus granulosus calpain 0.0019 0.0041 0.0096
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.018 0.1113 0.1113
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0087 0.0295
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.0021 0.0021
Brugia malayi calpain family protein 1 0.0064 0.0342 0.0342
Schistosoma mansoni calpain C (C02 family) 0.0019 0.0041 0.0235
Brugia malayi Cache domain containing protein 0.0074 0.0406 0.0406
Echinococcus granulosus calpain 5 0.0019 0.0041 0.0096
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0055 0.0055
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0041 0.0235
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0021 0.0021
Loa Loa (eye worm) calpain family protein 1 0.0064 0.0342 0.0342
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.0021 0.0021
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.0041 0.0235
Echinococcus multilocularis hypothetical protein 0.0019 0.0041 0.0096
Trypanosoma cruzi hypothetical protein, conserved 0.0468 0.3023 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1518 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0018 0.0018
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0068 0.0364 0.1474
Echinococcus granulosus calpain A 0.0019 0.0041 0.0096
Brugia malayi Protein kinase domain containing protein 0.0021 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0045 0.0214 0.0214
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0087 0.0295
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0019 0.0039 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.105 0.6891 1
Brugia malayi N-terminal motif family protein 0.018 0.1113 0.1113
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.014 0.014
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0068 0.0364 0.1474
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.1518 1 1
Leishmania major hypothetical protein, conserved 0.0021 0.0055 0.0047
Loa Loa (eye worm) hypothetical protein 0.0021 0.0055 0.0055
Schistosoma mansoni serine-rich repeat protein 0.0086 0.0488 0.4882
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.0342 0.336
Schistosoma mansoni hypothetical protein 0.0086 0.0488 0.4882
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0218 0.0851
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.0364 0.3587
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0055 0.0156
Brugia malayi Kringle domain containing protein 0.0021 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0021
Echinococcus granulosus laminin 0.0016 0.0021 0.001
Echinococcus multilocularis laminin 0.0016 0.0021 0.001
Loa Loa (eye worm) hypothetical protein 0.018 0.1113 0.1113
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0245 0.0245
Trypanosoma cruzi hypothetical protein, conserved 0.0468 0.3023 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0161 0.0981 1
Onchocerca volvulus Arrow homolog 0.0016 0.0021 0.0021
Onchocerca volvulus 0.0045 0.0214 0.0214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0218 0.207
Echinococcus multilocularis calpain family protein 1, d 0.0045 0.0214 0.0837
Brugia malayi Fibulin-1 precursor 0.0016 0.0021 0.0021
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0019 0.0039 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0368 0.2359 1
Echinococcus multilocularis Tolloid protein 1 0.0016 0.0021 0.001
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0368 0.2359 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0342 0.0342
Echinococcus granulosus Tolloid protein 1 0.0016 0.0021 0.001
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0081 0.0452 0.4501
Loa Loa (eye worm) calpain 5 0.0019 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0034 0.014 0.014
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1518 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0064 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0021
Echinococcus multilocularis calpain 0.0019 0.0041 0.0096
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0018 0.0018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0218 0.0851
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0218 0.0851
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1518 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1518 1 1
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0041 0.0096
Echinococcus granulosus voltage dependent calcium channel subunit 0.0167 0.1026 0.4304
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0055 1
Brugia malayi calpain family protein 1 0.0064 0.0342 0.0342
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.1518 1 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0016 0.0021 0.0025
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0055 0.0156
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0021
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0055 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0218 0.0218
Schistosoma mansoni hypothetical protein 0.0021 0.0055 0.038
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0055 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.1518 1 1
Onchocerca volvulus 0.0021 0.0055 0.0055
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1518 1 1
Onchocerca volvulus 0.1518 1 1
Echinococcus multilocularis fibrillin 1 0.0016 0.0021 0.001
Echinococcus granulosus calpain A 0.0068 0.0364 0.1474
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0218 0.0851
Echinococcus multilocularis calpain 5 0.0019 0.0041 0.0096
Loa Loa (eye worm) calpain family protein 1 0.0045 0.0214 0.0214
Leishmania major hypothetical protein, conserved 0.0468 0.3023 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0018
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0021
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.0364 0.3587
Chlamydia trachomatis glutamine binding protein 0.0019 0.0039 0.5
Schistosoma mansoni egf-like domain protein 0.0016 0.0021 0.0025
Brugia malayi calpain 7 0.0019 0.0041 0.0041
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1518 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.005 0.0245 0.0245
Brugia malayi calpain 5 0.0019 0.0041 0.0041
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0167 0.1026 0.4304

Activities

Activity type Activity value Assay description Source Reference
Cp (functional) = 29 uM Anticoagulant activity in human plasma assessed as concentration required to double prothrombin time ChEMBL. 17227710
Ki (binding) = 1.7 nM Binding affinity to human factor 10a after 10 mins ChEMBL. 17227710
Ki (binding) > 5000 nM Binding affinity to human thrombin after 10 mins ChEMBL. 17227710
Ki app (binding) = 1.7 nM Binding affinity to human factor 10a after 10 mins ChEMBL. 17227710
Ki app (binding) > 5000 nM Binding affinity to human thrombin after 10 mins ChEMBL. 17227710
Ki app (binding) > 5000 nM Binding affinity to bovine trypsin after 10 mins ChEMBL. 17227710

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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