Detailed information for compound 1232912

Basic information

Technical information
  • TDR Targets ID: 1232912
  • Name: 3-amino-4-chloro-N-(3-methylbutyl)benzamide
  • MW: 240.729 | Formula: C12H17ClN2O
  • H donors: 2 H acceptors: 1 LogP: 2.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)c1ccc(c(c1)N)Cl)C
  • InChi: 1S/C12H17ClN2O/c1-8(2)5-6-15-12(16)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
  • InChiKey: RLNHAIMDPKOQSL-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-amino-4-chloro-N-isopentyl-benzamide
  • 3-amino-4-chloro-N-isopentylbenzamide
  • 3-amino-4-chloro-N-isoamyl-benzamide
  • ZINC00365597
  • MLS000698945
  • SMR000229163
  • AN-652/43163428

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873

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 aldo-keto reductase 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0689 0.628 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0689 0.628 1
Toxoplasma gondii aldose reductase, putative 0.0689 0.628 1
Schistosoma mansoni pol-related 0.0689 0.628 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1102 0.1755
Loa Loa (eye worm) oxidoreductase 0.0689 0.628 1
Giardia lamblia Aldose reductase 0.0689 0.628 0.5
Plasmodium falciparum aldehyde reductase, putative 0.02 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase 0.0689 0.628 0.628
Trichomonas vaginalis aldo/keto reductase, putative 0.0689 0.628 1
Onchocerca volvulus 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Loa Loa (eye worm) oxidoreductase 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Onchocerca volvulus 0.0689 0.628 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.02 0 0.5
Plasmodium vivax aldehyde reductase, putative 0.02 0 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Echinococcus granulosus hypothetical protein 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0689 0.628 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0689 0.628 1
Onchocerca volvulus 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Echinococcus multilocularis aldo keto reductase 0.0689 0.628 0.628
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Loa Loa (eye worm) oxidoreductase 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Trypanosoma brucei aldo-keto reductase, putative 0.0689 0.628 1
Entamoeba histolytica aldose reductase, putative 0.0689 0.628 1
Leishmania major prostaglandin f synthase, putative 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0689 0.628 1
Loa Loa (eye worm) oxidoreductase 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase 0.0689 0.628 1
Giardia lamblia Aldose reductase 0.0689 0.628 0.5
Echinococcus granulosus aldo keto reductase 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase 0.0689 0.628 0.628
Echinococcus multilocularis aldehyde reductase 0.049 0.3719 0.3719
Mycobacterium ulcerans oxidoreductase 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0689 0.628 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1102 0.1755
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Trichomonas vaginalis aldo/keto reductase, putative 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Loa Loa (eye worm) oxidoreductase 0.0689 0.628 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1102 0.1102
Entamoeba histolytica aldose reductase, putative 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase 0.0689 0.628 1
Onchocerca volvulus 0.0689 0.628 1
Echinococcus granulosus aldehyde reductase 0.049 0.3719 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0689 0.628 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Entamoeba histolytica aldose reductase, putative 0.0689 0.628 1
Leishmania major aldo-keto reductase-like protein 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Onchocerca volvulus 0.0689 0.628 1
Loa Loa (eye worm) hypothetical protein 0.0689 0.628 1
Plasmodium falciparum aldo-keto reductase, putative 0.02 0 0.5
Schistosoma mansoni aldo-keto reductase 0.0689 0.628 1
Brugia malayi hypothetical protein 0.0286 0.1102 0.1755
Trypanosoma brucei prostaglandin f synthase 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Onchocerca volvulus 0.0689 0.628 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Mycobacterium leprae Conserved hypothetical protein 0.049 0.3719 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628
Trypanosoma cruzi aldo/keto reductase, putative 0.0689 0.628 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0689 0.628 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0689 0.628 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0689 0.628 1
Schistosoma mansoni aldo-keto reductase 0.0689 0.628 1
Echinococcus multilocularis aldo keto reductase 0.0689 0.628 0.628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0689 0.628 0.628

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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

No literature references available for this target.

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