Detailed information for compound 1312850

Basic information

Technical information
  • TDR Targets ID: 1312850
  • Name: 2-(methyl-propan-2-ylamino)ethyl 2-chlorobenz oate hydrochloride
  • MW: 292.201 | Formula: C13H19Cl2NO2
  • H donors: 0 H acceptors: 1 LogP: 4.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(C)C)CCOC(=O)c1ccccc1Cl.Cl
  • InChi: 1S/C13H18ClNO2.ClH/c1-10(2)15(3)8-9-17-13(16)11-6-4-5-7-12(11)14;/h4-7,10H,8-9H2,1-3H3;1H
  • InChiKey: UKTINVWXRHGBLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(isopropyl-methyl-amino)ethyl 2-chlorobenzoate hydrochloride
  • 2-chlorobenzoic acid 2-(isopropyl-methylamino)ethyl ester hydrochloride
  • 2-chlorobenzoic acid 2-(isopropyl-methyl-amino)ethyl ester hydrochloride
  • 2-(methyl-propan-2-yl-amino)ethyl 2-chlorobenzoate hydrochloride
  • MLS000699157
  • SMR000229487
  • 2-[isopropyl(methyl)amino]ethyl 2-chlorobenzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0497 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0497 0.0497
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0497 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0497 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0497 0.0497
Onchocerca volvulus 0.0503 1 1
Brugia malayi Common central domain of tyrosinase family protein 0.0503 1 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0497 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.074 0.074
Schistosoma mansoni lipoxygenase 0.0054 0.0723 0.0723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.074 0.074
Leishmania major hypothetical protein, conserved 0.0043 0.0497 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0497 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0497 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0503 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0497 0.6716
Loa Loa (eye worm) beta-lactamase 0.0043 0.0497 0.0497
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.074 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0497 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0497 0.0497
Plasmodium falciparum LCCL domain-containing protein 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.074 0.074
Loa Loa (eye worm) hypothetical protein 0.0503 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0497 0.6716
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.0043 0.0497 0.0497
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0497 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0497 0.5
Onchocerca volvulus 0.0043 0.0497 0.0497
Loa Loa (eye worm) tyrosinase 1 0.0503 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.074 1
Onchocerca volvulus 0.0503 1 1
Onchocerca volvulus 0.0043 0.0497 0.0497
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0723 0.9768
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0503 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0503 1 1
Onchocerca volvulus 0.0503 1 1
Brugia malayi beta-lactamase 0.0043 0.0497 0.0497
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0497 0.5
Onchocerca volvulus 0.0503 1 1
Schistosoma mansoni tyrosinase precursor 0.0503 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0503 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0497 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0497 0.0497
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.074 0.074
Loa Loa (eye worm) hypothetical protein 0.0043 0.0497 0.0497
Schistosoma mansoni tyrosinase precursor 0.0503 1 1
Onchocerca volvulus 0.0043 0.0497 0.0497
Trichomonas vaginalis esterase, putative 0.0043 0.0497 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0497 0.0497
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0497 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0497 0.0497
Toxoplasma gondii ABC1 family protein 0.0043 0.0497 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0503 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.074 0.074
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0503 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0723 0.9768
Brugia malayi beta-lactamase family protein 0.0043 0.0497 0.0497
Mycobacterium ulcerans beta-lactamase 0.0043 0.0497 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.074 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0497 0.0497
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0497 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0497 0.0497
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0497 0.5
Loa Loa (eye worm) hypothetical protein 0.0503 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.074 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0497 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5339 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1689 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) 1.2589 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 25.929 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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