Detailed information for compound 1413736

Basic information

Technical information
  • TDR Targets ID: 1413736
  • Name: tert-butyl 1,2,3,5-tetrahydro-1,4-benzodiazep ine-4-carboxylate
  • MW: 248.321 | Formula: C14H20N2O2
  • H donors: 1 H acceptors: 1 LogP: 2.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCNc2c(C1)cccc2)OC(C)(C)C
  • InChi: 1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h4-7,15H,8-10H2,1-3H3
  • InChiKey: BVENZEAGNIYZSY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester
  • tert-butyl 1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate
  • ChemDiv2_003484
  • SMR000033185
  • MLS000047174
  • GL-0242

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
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 mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
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
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
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 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Giardia lamblia Kinase, CMGC MAPK 0.0062 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.1045 0.1045
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.1045 0.1045
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.1045 0.1045
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.1045 0.1045
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.1045 0.1045
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.1045 0.1045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8857 0.8857
Brugia malayi steroid hormone receptor 0.0012 0.1045 0.1045
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.1045 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1045 0.1045
Brugia malayi ecdysteroid receptor 0.0012 0.1045 0.1045
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.1045 0.1045
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.1045 0.1045
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.1045 0.1045
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.1045 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.1045 0.1045
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.1045 0.1045
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1045 0.1045
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.1045 0.1045
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.1045 0.1045
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.1045 0.1045
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Trypanosoma brucei protein kinase, putative 0.0062 1 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.1045 0.1045
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.1045 0.1045
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.1045 0.1045
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.1045 0.1045
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.1045 0.1045
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.1045 0.1045
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.1045 0.1045
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.1045 0.1045
Schistosoma mansoni thyroid hormone receptor 0.0012 0.1045 0.1045
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8857 0.8857
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.1045 0.1045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8857 0.8857
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8857 0.8857
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.1045 0.1045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8857 0.8857
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.1045 0.1045
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.1045 0.1045
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1045 0.1045
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.1045 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1045 0.1045
Trichomonas vaginalis CMGC family protein kinase 0.0062 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.1045 0.1045
Onchocerca volvulus 0.0012 0.1045 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.1045 0.1045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8857 0.8857
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.1045 0.1045
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.1045 0.1045
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.1045 0.1045
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.1045 0.1045
Echinococcus granulosus mitogen activated protein kinase 0.0062 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.1045 0.1045
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.1045 0.1045
Echinococcus multilocularis mitogen activated protein kinase 0.0062 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.1045 0.1045
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.1045 0.1045
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.1045 0.1045
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0062 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8857 0.8857
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.1045 0.1045
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8857 0.8857
Schistosoma mansoni coup transcription factor 0.0012 0.1045 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.1045 0.1045
Schistosoma mansoni nuclear hormone receptor 0.0012 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.1045 0.1045
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8857 0.8857
Loa Loa (eye worm) hypothetical protein 0.0012 0.1045 0.1045

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0029 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 Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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