Detailed information for compound 1501725

Basic information

Technical information
  • TDR Targets ID: 1501725
  • Name: 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3 -thiazol-2-yl)benzamide
  • MW: 351.851 | Formula: C16H18ClN3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(C)(C)C)Nc1ccc(cc1Cl)C(=O)Nc1nccs1
  • InChi: 1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
  • InChiKey: GZDQVVAHFIVIHT-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-chloro-4-(3,3-dimethylbutanoylamino)-N-thiazol-2-yl-benzamide
  • 3-chloro-4-[(3,3-dimethyl-1-oxobutyl)amino]-N-(2-thiazolyl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni protein tyrosine phosphatase 0.0243 0.0242 0.0242
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1857 0.3267 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0243 0.0242 0.0242
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0243 0.0242 0.0242
Loa Loa (eye worm) protein tyrosine phosphatase 0.0233 0.0222 0.0133
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0243 0.0242 0.0242
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.1857 0.3267 0.3114
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1857 0.3267 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0413 0.056 0.056
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0233 0.0222 0.0222
Schistosoma mansoni endonuclease related 0.0248 0.0251 0.0251
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0243 0.0242 0.0242
Leishmania major endonuclease G, putative 0.0248 0.0251 0.045
Loa Loa (eye worm) hypothetical protein 0.0413 0.056 0.0474
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0248 0.0251 0.045
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0248 0.0251 0.045
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus multilocularis 0.0233 0.0222 0.0222
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0413 0.056 0.056
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0243 0.0242 0.0242
Loa Loa (eye worm) protein-tyrosine phosphatase 0.5448 1 1
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0786 0.1259 0.1259
Onchocerca volvulus 0.0233 0.0222 0.0357
Onchocerca volvulus 0.0233 0.0222 0.0357
Onchocerca volvulus 0.0233 0.0222 0.0357
Onchocerca volvulus 0.0233 0.0222 0.0357
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0233 0.0222 0.0222
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0243 0.0242 0.0242
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0233 0.0222 0.0133
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0348 0.0438 0.0438
Onchocerca volvulus 0.0233 0.0222 0.0357
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Schistosoma mansoni protein tyrosine phosphatase 0.0233 0.0222 0.0222
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0233 0.0222 0.0222
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.1285 0.2194 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus multilocularis ectonucleotide 0.0348 0.0438 0.0438
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0413 0.056 0.056
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1857 0.3267 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Echinococcus multilocularis neuropeptide receptor A26 0.0535 0.0789 0.0789
Schistosoma mansoni hypothetical protein 0.0164 0.0094 0.0094
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.5448 1 1
Echinococcus granulosus ectonucleotide 0.0348 0.0438 0.0438
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0233 0.0222 0.0222
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1857 0.3267 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0233 0.0222 0.0222
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0233 0.0222 0.0222
Echinococcus granulosus neuropeptide s receptor 0.0535 0.0789 0.0789
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0243 0.0242 0.0153
Onchocerca volvulus 0.1857 0.3267 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0243 0.0242 0.0242
Onchocerca volvulus 0.0233 0.0222 0.0357
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0233 0.0222 0.0222
Echinococcus granulosus geminin 0.0164 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0233 0.0222 0.0222
Leishmania major hypothetical protein, conserved 0.0572 0.0859 1
Trypanosoma cruzi endonuclease G, putative 0.0248 0.0251 0.045
Echinococcus granulosus protein tyrosine phosphatase n9 0.0233 0.0222 0.0222
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0233 0.0222 0.0222
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0243 0.0242 0.0242
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0243 0.0242 0.0242
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0233 0.0222 0.0222
Brugia malayi endonuclease G, mitochondrial precursor 0.0248 0.0251 0.0029
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Trypanosoma brucei endonuclease G, putative 0.0248 0.0251 0.045
Echinococcus granulosus neuropeptide receptor A26 0.0535 0.0789 0.0789
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1857 0.3267 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.0527 0.044
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Onchocerca volvulus 0.0233 0.0222 0.0357
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0572 0.0859 0.2091
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0233 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0348 0.0438 0.0438
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0233 0.0222 0.0222
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0243 0.0242 0.0242
Onchocerca volvulus 0.0233 0.0222 0.0357
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.1857 0.3267 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Onchocerca volvulus 0.0233 0.0222 0.0357
Onchocerca volvulus 4.1 G protein, putative homolog 0.0233 0.0222 0.0357
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Schistosoma mansoni pcd6 interacting protein-related 0.0233 0.0222 0.0222
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.5448 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.5448 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1857 0.3267 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1857 0.3267 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0233 0.0222 0.0222
Onchocerca volvulus 0.0413 0.056 0.1426
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0243 0.0242 0.0242
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0572 0.0859 1
Onchocerca volvulus 0.0233 0.0222 0.0357
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0413 0.056 0.0345
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0233 0.0222 0.0222
Onchocerca volvulus 0.0891 0.1457 0.4267
Loa Loa (eye worm) hypothetical protein 0.0348 0.0438 0.0351
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus multilocularis geminin 0.0164 0.0094 0.0094
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0233 0.0222 0.0133
Onchocerca volvulus 0.0233 0.0222 0.0357
Trypanosoma cruzi hypothetical protein, conserved 0.0572 0.0859 1
Trypanosoma brucei endonuclease G, putative 0.0248 0.0251 0.045
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Brugia malayi Thrombospondin type 1 domain containing protein 0.0891 0.1457 0.1263
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0233 0.0222 0.0222
Schistosoma mansoni hypothetical protein 0.0164 0.0094 0.0094
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0572 0.0859 0.2091
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0248 0.0251 0.5
Echinococcus granulosus Endonuclease G 0.0248 0.0251 0.0251
Echinococcus multilocularis Endonuclease G 0.0248 0.0251 0.0251
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0413 0.056 0.0474
Trypanosoma cruzi hypothetical protein, conserved 0.0572 0.0859 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Trypanosoma cruzi endonuclease G, putative 0.0248 0.0251 0.045
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0891 0.1457 0.1379
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0248 0.0251 0.045
Onchocerca volvulus 0.0233 0.0222 0.0357
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0243 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Schistosoma mansoni protein tyrosine phosphatase 0.0233 0.0222 0.0222
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.1857 0.3267 0.5
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0233 0.0222 0.0222
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0413 0.056 0.056
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0233 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Onchocerca volvulus 0.0233 0.0222 0.0357
Trypanosoma brucei endonuclease G, putative 0.0248 0.0251 0.045
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0233 0.0222 0.0222
Echinococcus multilocularis hypothetical protein 0.0233 0.0222 0.0222
Schistosoma mansoni hypothetical protein 0.0891 0.1457 0.1457
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Loa Loa (eye worm) hypothetical protein 0.0413 0.056 0.0474
Onchocerca volvulus 0.0233 0.0222 0.0357
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0243 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Onchocerca volvulus 0.0233 0.0222 0.0357
Onchocerca volvulus 0.0413 0.056 0.1426
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.1857 0.3267 0.3206
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1857 0.3267 1
Brugia malayi Protein-tyrosine phosphatase 0.0406 0.0546 0.0331
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0243 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0413 0.056 0.056
Loa Loa (eye worm) hypothetical protein 0.0233 0.0222 0.0133
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0233 0.0222 0.0222
Echinococcus multilocularis neuropeptide s receptor 0.0535 0.0789 0.0789
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0233 0.0222 0.0222
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0233 0.0222 0.0133
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0243 0.0242 0.0242

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 22 nM Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting ChEMBL. 21210664
Ki (binding) = 210 nM Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting ChEMBL. 21210664

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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