Detailed information for compound 797312

Basic information

Technical information
  • TDR Targets ID: 797312
  • Name: 2-oxo-1-propan-2-yl-3,4-dihydro-1,5-benzodiaz epine-5-carbaldehyde
  • MW: 232.278 | Formula: C13H16N2O2
  • H donors: 0 H acceptors: 2 LogP: 1.71 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN1CCC(=O)N(c2c1cccc2)C(C)C
  • InChi: 1S/C13H16N2O2/c1-10(2)15-12-6-4-3-5-11(12)14(9-16)8-7-13(15)17/h3-6,9-10H,7-8H2,1-2H3
  • InChiKey: QMTTXFBBPMSSRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-isopropyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbaldehyde
  • 1-isopropyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carboxaldehyde
  • 1-isopropyl-2-keto-3,4-dihydro-1,5-benzodiazepine-5-carbaldehyde
  • 5-isopropyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbaldehyde
  • MLS000728252
  • SMR000306945
  • ZINC00268916
  • EU-0085706
  • A2210/0093025

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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
Echinococcus multilocularis survival motor neuron protein 1 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii microneme protein MIC17B 0.0034 0.0295 0.0519
Trypanosoma brucei Casein kinase II subunit beta, putative 0.0073 0.0999 0.2659
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0547 0.5473
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Echinococcus granulosus geminin 0.0205 0.3374 0.3362
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4833 0.4823
Onchocerca volvulus 0.0048 0.0547 0.5386
Loa Loa (eye worm) hypothetical protein 0.0048 0.0547 0.0547
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Toxoplasma gondii microneme protein, putative 0.0034 0.0295 0.0519
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0547 0.513
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0547 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0547 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.047 0.0452
Toxoplasma gondii microneme protein MIC4 0.0034 0.0295 0.0519
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0073 0.0999 0.2659
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0547 0.5473
Schistosoma mansoni gamma-secretase subunit aph-1 0.0572 1 1
Toxoplasma gondii microneme protein MIC17C 0.0034 0.0295 0.0519
Toxoplasma gondii ck2 beta subunit 0.0073 0.0999 0.184
Trypanosoma cruzi Aph-1 protein, putative 0.0223 0.3706 1
Plasmodium falciparum casein kinase II beta chain 0.0073 0.0999 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Toxoplasma gondii PAN/Apple domain-containing protein 0.0034 0.0295 0.0519
Echinococcus multilocularis tissue type plasminogen activator 0.0052 0.0628 0.061
Loa Loa (eye worm) hypothetical protein 0.0048 0.0547 0.0547
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0547 0.513
Loa Loa (eye worm) casein kinase II 0.0021 0.007 0.007
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0547 0.5473
Schistosoma mansoni hypothetical protein 0.0052 0.0628 0.0628
Entamoeba histolytica hypothetical protein 0.0043 0.047 0.4302
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Onchocerca volvulus 0.0034 0.0295 0.2821
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0034 0.0295 0.0519
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.033 0.5
Onchocerca volvulus 0.0034 0.0295 0.2821
Entamoeba histolytica hypothetical protein 0.0043 0.047 0.4302
Schistosoma mansoni hypothetical protein 0.0205 0.3374 0.3374
Onchocerca volvulus 0.0034 0.0295 0.2821
Entamoeba histolytica hypothetical protein 0.0043 0.047 0.4302
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.033 0.3298
Loa Loa (eye worm) hypothetical protein 0.0036 0.033 0.033
Brugia malayi Variant SH3 domain containing protein 0.0127 0.1974 0.1974
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0737 0.0737
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0073 0.0999 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0628 0.0628
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Trypanosoma brucei Aph-1 protein, putative 0.0223 0.3706 1
Plasmodium falciparum casein kinase II beta chain 0.0073 0.0999 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0547 1
Toxoplasma gondii PAN domain-containing protein 0.0314 0.5349 1
Toxoplasma gondii PAN domain-containing protein 0.0034 0.0295 0.0519
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0547 1
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0547 0.0547
Brugia malayi casein kinase II, putaitve 0.0021 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0073 0.0999 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0073 0.0999 1
Leishmania major hypothetical protein, conserved 0.0052 0.0628 0.6283
Toxoplasma gondii hypothetical protein 0.0034 0.0295 0.0519
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0547 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0547 0.0547
Plasmodium falciparum cysteine repeat modular protein 1 0.0052 0.0628 0.6283
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.047 0.0452
Brugia malayi Kringle domain containing protein 0.0052 0.0628 0.0628
Loa Loa (eye worm) Csnk2b protein 0.0073 0.0999 0.0999
Trypanosoma cruzi Aph-1 protein, putative 0.0223 0.3706 1
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Schistosoma mansoni survival motor neuron protein 0.0058 0.0737 0.0737
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0547 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.033 0.033
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0547 0.0547
Leishmania major phospholipase c-like protein 0.0018 0.0019 0.0188
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Loa Loa (eye worm) PAN domain-containing protein 0.0034 0.0295 0.0295
Loa Loa (eye worm) PAN domain-containing protein 0.0034 0.0295 0.0295
Schistosoma mansoni hypothetical protein 0.0058 0.0737 0.0737
Onchocerca volvulus 0.0034 0.0295 0.2821
Toxoplasma gondii subtilisin SUB12 0.0034 0.0295 0.0519
Brugia malayi hypothetical protein 0.0043 0.047 0.047
Onchocerca volvulus 0.0034 0.0295 0.2821
Plasmodium vivax casein kinase II beta chain, putative 0.0073 0.0999 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.033 0.033
Echinococcus granulosus gamma secretase subunit aph 1 0.0572 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0073 0.0999 1
Toxoplasma gondii PAN domain-containing protein 0.0314 0.5349 1
Onchocerca volvulus 0.0034 0.0295 0.2821
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0547 1
Toxoplasma gondii hypothetical protein 0.0034 0.0295 0.0519
Loa Loa (eye worm) hypothetical protein 0.0286 0.4833 0.4833
Onchocerca volvulus 0.0034 0.0295 0.2821
Onchocerca volvulus 0.0034 0.0295 0.2821
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0073 0.0999 0.184
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0572 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0073 0.0999 1
Onchocerca volvulus 0.0034 0.0295 0.2821
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4833 0.4823
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0547 1
Toxoplasma gondii PAN domain-containing protein 0.0034 0.0295 0.0519
Entamoeba histolytica hypothetical protein 0.0043 0.047 0.4302
Plasmodium vivax casein kinase II beta chain, putative 0.0073 0.0999 1
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.0628 0.1652
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.033 0.3298
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.033 0.139
Echinococcus granulosus casein kinase ii subunit beta 0.0073 0.0999 0.0982
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0127 0.1974 0.1974
Schistosoma mansoni hypothetical protein 0.0043 0.047 0.047
Onchocerca volvulus 0.0058 0.0737 0.7321
Onchocerca volvulus 0.0034 0.0295 0.2821
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0073 0.0999 1
Echinococcus granulosus tissue type plasminogen activator 0.0052 0.0628 0.061
Onchocerca volvulus 0.0034 0.0295 0.2821
Loa Loa (eye worm) TK/ROR protein kinase 0.0052 0.0628 0.0628
Mycobacterium ulcerans hypothetical protein 0.0048 0.0547 1
Loa Loa (eye worm) PAN domain-containing protein 0.0034 0.0295 0.0295
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Toxoplasma gondii kringle domain-containing protein 0.0052 0.0628 0.1143
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0052 0.0628 0.6283
Schistosoma mansoni casein kinase II beta subunit 0.0073 0.0999 0.0999
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Onchocerca volvulus 0.0052 0.0628 0.6212
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Schistosoma mansoni hypothetical protein 0.0205 0.3374 0.3374
Loa Loa (eye worm) PAN domain-containing protein 0.0034 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0036 0.033 0.033
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0547 0.513
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0018 0.0019 0.0019
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Echinococcus multilocularis casein kinase ii subunit beta 0.0073 0.0999 0.0982
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0036 0.033 0.033
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Toxoplasma gondii PAN domain-containing protein 0.0034 0.0295 0.0519
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0547 1
Brugia malayi PAN domain containing protein 0.0034 0.0295 0.0295
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Brugia malayi Protein kinase domain containing protein 0.0052 0.0628 0.0628
Toxoplasma gondii microneme protein MIC17A 0.0034 0.0295 0.0519
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0018 0.0019 0.0019
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0547 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0547 0.5
Loa Loa (eye worm) PAN domain-containing protein 0.0034 0.0295 0.0295
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0073 0.0999 0.2659
Brugia malayi hypothetical protein 0.0286 0.4833 0.4833
Echinococcus multilocularis geminin 0.0205 0.3374 0.3362
Brugia malayi Csnk2b protein 0.0073 0.0999 0.0999
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0547 0.0547
Trichomonas vaginalis casein kinase II beta chain, putative 0.0073 0.0999 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.047 0.047
Giardia lamblia Casein kinase II beta chain 0.0073 0.0999 1
Toxoplasma gondii PAN domain-containing protein 0.0034 0.0295 0.0519

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.13 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 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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