Detailed information for compound 1310804

Basic information

Technical information
  • TDR Targets ID: 1310804
  • Name: methyl 3-(butylcarbamoylamino)-4-chlorobenzoa te
  • MW: 284.739 | Formula: C13H17ClN2O3
  • H donors: 2 H acceptors: 2 LogP: 2.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)Nc1cc(ccc1Cl)C(=O)OC
  • InChi: 1S/C13H17ClN2O3/c1-3-4-7-15-13(18)16-11-8-9(12(17)19-2)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,18)
  • InChiKey: HBAONNLUGHPCCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-(butylcarbamoylamino)-4-chloro-benzoate
  • 3-[(butylamino-oxomethyl)amino]-4-chlorobenzoic acid methyl ester
  • 3-(butylcarbamoylamino)-4-chloro-benzoic acid methyl ester
  • ZINC02811935
  • MLS000534775
  • SMR000142231
  • methyl 3-{[(butylamino)carbonyl]amino}-4-chlorobenzoate

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
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625
Echinococcus granulosus acetylcholinesterase 0.2959 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.05 0.1625 0.1625
Echinococcus multilocularis acetylcholinesterase 0.2959 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.05 0.1625 0.1625
Echinococcus granulosus importin subunit beta 1 0.0031 0.0028 0.0028
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0028 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0028 1
Brugia malayi Carboxylesterase family protein 0.05 0.1625 0.1625
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.009 0.009
Echinococcus multilocularis neuroligin 0.05 0.1625 0.1625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.009 0.009
Schistosoma mansoni importin beta-1 0.0031 0.0028 0.0028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.009 0.009
Echinococcus multilocularis para nitrobenzyl esterase 0.05 0.1625 0.1625
Echinococcus multilocularis acetylcholinesterase 0.2959 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.05 0.1625 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.009 0.009
Mycobacterium ulcerans carboxylesterase, LipT 0.05 0.1625 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.05 0.1625 0.1625
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0008 1
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2959 1 1
Brugia malayi RNA, U transporter 1 0.0088 0.0223 0.0223
Schistosoma mansoni acetylcholinesterase 0.05 0.1625 0.1625
Loa Loa (eye worm) carboxylesterase 0.05 0.1625 0.1625
Schistosoma mansoni hypothetical protein 0.0332 0.1052 0.1052
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0008 0.0049
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.05 0.1625 0.1625
Brugia malayi Carboxylesterase family protein 0.05 0.1625 0.1625
Onchocerca volvulus 0.05 0.1625 0.5
Echinococcus granulosus BC026374 protein S09 family 0.05 0.1625 0.1625
Loa Loa (eye worm) carboxylesterase 0.2959 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.009 0.009
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.05 0.1625 0.5
Echinococcus granulosus snurportin 1 0.0332 0.1052 0.1052
Brugia malayi Carboxylesterase family protein 0.2959 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.05 0.1625 0.1625
Plasmodium falciparum importin beta, putative 0.0031 0.0028 1
Echinococcus multilocularis snurportin 1 0.0332 0.1052 0.1052
Onchocerca volvulus 0.05 0.1625 0.5
Onchocerca volvulus 0.05 0.1625 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.05 0.1625 0.1625
Echinococcus granulosus carboxylesterase 5A 0.2959 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.05 0.1625 1
Plasmodium vivax importin-beta 2, putative 0.0031 0.0028 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2959 1 1
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0008 0.0049
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625
Brugia malayi hypothetical protein 0.05 0.1625 0.1625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625
Entamoeba histolytica hypothetical protein 0.0025 0.0008 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.009 0.009
Leishmania major importin beta-1 subunit, putative 0.0025 0.0008 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.009 0.009
Schistosoma mansoni gliotactin 0.05 0.1625 0.1625
Schistosoma mansoni neuroligin 3 (S09 family) 0.05 0.1625 0.1625
Echinococcus multilocularis BC026374 protein (S09 family) 0.05 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.2959 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.05 0.1625 0.1625
Echinococcus granulosus neuroligin 0.05 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625
Onchocerca volvulus 0.05 0.1625 0.5
Echinococcus granulosus acetylcholinesterase 0.2959 1 1
Onchocerca volvulus 0.05 0.1625 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.05 0.1625 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0008 0.0049
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0028 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0332 0.1052 0.1052
Brugia malayi Carboxylesterase family protein 0.05 0.1625 0.1625
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0031 0.0028 0.0028
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.2959 1 1
Echinococcus multilocularis carboxylesterase 5A 0.2959 1 1
Brugia malayi Importin beta-1 subunit 0.0031 0.0028 0.0028
Brugia malayi Carboxylesterase family protein 0.05 0.1625 0.1625
Loa Loa (eye worm) carboxylesterase 0.05 0.1625 0.1625
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.05 0.1625 1
Loa Loa (eye worm) hypothetical protein 0.05 0.1625 0.1625

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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