Detailed information for compound 1204239

Basic information

Technical information
  • TDR Targets ID: 1204239
  • Name: 4-[(4-chlorobenzoyl)amino]butyric acid [2-[(2 -chlorobenzyl)amino]-2-keto-ethyl] ester
  • MW: 423.29 | Formula: C20H20Cl2N2O4
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccccc1Cl)COC(=O)CCCNC(=O)c1ccc(cc1)Cl
  • InChi: 1S/C20H20Cl2N2O4/c21-16-9-7-14(8-10-16)20(27)23-11-3-6-19(26)28-13-18(25)24-12-15-4-1-2-5-17(15)22/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,27)(H,24,25)
  • InChiKey: GAHPGDAWUWUVOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(4-chlorophenyl)-oxomethyl]amino]butanoic acid [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] ester
  • MLS000571028
  • SMR000150701
  • T0515-6080
  • [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
  • [2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
  • [2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl] 4-[(4-chlorophenyl)carbonylamino]butanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni inositol monophosphatase 0.0045 0.0513 0.4917
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0513 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0513 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0041 0.0041
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0041 0.0041
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0041 0.0041
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1043 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0041 0.0513
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0513 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0801 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0513 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0041 0.0394
Schistosoma mansoni hypothetical protein 0.0019 0.0041 0.0394
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0513 0.0513
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1043 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1043 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0801 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0801 1
Loa Loa (eye worm) inositol-1 0.0045 0.0513 0.621
Brugia malayi Inositol-1 0.0045 0.0513 0.6404
Schistosoma mansoni hypothetical protein 0.0019 0.0041 0.0394
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0449 0.5609
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0513 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1043 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1043 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0513 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0427 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1043 0.1043
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0513 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0041 0.0394
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0513 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0041 0.0513
Loa Loa (eye worm) hypothetical protein 0.0041 0.0449 0.5371
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0041 0.0041
Mycobacterium tuberculosis Conserved protein 0.0291 0.5063 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1043 0.133
Loa Loa (eye worm) hypothetical protein 0.006 0.0801 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1043 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0513 0.0513
Echinococcus granulosus GPCR family 2 0.0019 0.0041 0.0041
Schistosoma mansoni hypothetical protein 0.0041 0.0449 0.4306
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1043 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1043 0.1043
Schistosoma mansoni inositol monophosphatase 0.0045 0.0513 0.4917
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0041 0.0041

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 21.3313 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 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
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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