Detailed information for compound 1469051

Basic information

Technical information
  • TDR Targets ID: 1469051
  • Name: 4-(2,3-difluorophenyl)-8,9-diethoxy-5,6-dihyd ro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
  • MW: 384.419 | Formula: C22H22F2N2O2
  • H donors: 1 H acceptors: 0 LogP: 3.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc2c(cc1OCC)CNC(c1n2ccc1)c1cccc(c1F)F
  • InChi: 1S/C22H22F2N2O2/c1-3-27-19-11-14-13-25-22(15-7-5-8-16(23)21(15)24)17-9-6-10-26(17)18(14)12-20(19)28-4-2/h5-12,22,25H,3-4,13H2,1-2H3
  • InChiKey: RRXBRLCQWPRPLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • TimTec1_006018
  • A3293/0140058

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis sterol regulatory element binding protein 0.0086 0.044 0.0439
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0074 0.0254
Entamoeba histolytica hypothetical protein 0.0073 0.0362 0.3171
Schistosoma mansoni hypothetical protein 0.0083 0.0421 0.3636
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 0.1125
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0397 0.3425
Toxoplasma gondii hypothetical protein 0.0027 0.0081 0.0229
Schistosoma mansoni survival motor neuron protein 0.0098 0.0514 0.4442
Brugia malayi intermediate filament protein 0.0026 0.0074 0.0254
Echinococcus granulosus Niemann Pick C1 protein 0.0286 0.1664 0.4041
Loa Loa (eye worm) hypothetical protein 0.0048 0.0209 0.073
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0135 0.038
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0014 1
Schistosoma mansoni cellular tumor antigen P53 0.0101 0.053 0.4573
Schistosoma mansoni hypothetical protein 0.0042 0.0169 0.1456
Brugia malayi hypothetical protein 0.0073 0.0362 0.1264
Toxoplasma gondii melibiase subfamily protein 0.0099 0.0519 0.1475
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0013
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0362 0.0877
Toxoplasma gondii propionate-CoA ligase 0.0014 0.0001 0.0003
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0098 0.0514 0.1798
Schistosoma mansoni intermediate filament proteins 0.0026 0.0074 0.0636
Onchocerca volvulus 0.0026 0.0074 0.1374
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0014 0.0001 0.0003
Echinococcus multilocularis survival motor neuron protein 1 0.0481 0.2856 0.2855
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0014 0.0316
Schistosoma mansoni hypothetical protein 0.0073 0.0362 0.3125
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0362 0.3125
Loa Loa (eye worm) hypothetical protein 0.0026 0.0071 0.0244
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.059 0.3518 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.02 0.1139 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0123 0.0346
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0081 0.2011
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0201 0.0702
Schistosoma mansoni hypothetical protein 0.0083 0.0421 0.3636
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0397 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0014 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0397 0.0396
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0209 0.073
Onchocerca volvulus 0.0101 0.053 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0014 0.0044
Loa Loa (eye worm) hypothetical protein 0.0048 0.0209 0.073
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.0169 0.0587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0209 0.0592
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.0519 0.4482
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.023 0.023
Schistosoma mansoni lamin 0.0026 0.0074 0.0636
Loa Loa (eye worm) hypothetical protein 0.0079 0.0397 0.1386
Mycobacterium ulcerans hypothetical protein 0.0048 0.0209 0.0592
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.0135 0.3381
Echinococcus granulosus sterol regulatory element binding protein 0.0086 0.044 0.1066
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.023 0.0653
Schistosoma mansoni hypothetical protein 0.0083 0.0421 0.3636
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.0169 0.0587
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0209 0.183
Loa Loa (eye worm) hypothetical protein 0.0042 0.0169 0.0587
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0014 0.06
Echinococcus granulosus Protein patched homolog 1 0.0086 0.044 0.1066
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0086 0.044 0.1538
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0014 0.0013
Onchocerca volvulus 0.0048 0.0209 0.3941
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0469
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0201 0.1738
Loa Loa (eye worm) hypothetical protein 0.0086 0.044 0.1538
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.0135 0.3381
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0209 0.073
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0209 0.183
Echinococcus multilocularis lamin dm0 0.0026 0.0074 0.0073
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0123 0.0346
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.059 0.3518 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0397 0.1127
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0209 0.0592
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.0519 0.4482
Brugia malayi Probable ClpP-like protease 0.0079 0.0397 0.1386
Schistosoma mansoni patched 1 0.0086 0.044 0.3799
Brugia malayi hypothetical protein 0.0038 0.0144 0.0501
Echinococcus granulosus survival motor neuron protein 1 0.0481 0.2856 0.6935
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0209 0.0592
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.0169 0.4237
Entamoeba histolytica hypothetical protein 0.0073 0.0362 0.3171
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0014 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.0519 0.4482
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0099 0.0519 0.0518
Echinococcus multilocularis protein dispatched 1 0.0098 0.0514 0.0513
Loa Loa (eye worm) hypothetical protein 0.0026 0.0074 0.0254
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0081 0.0226
Echinococcus granulosus Niemann Pick C1 protein 0.02 0.1139 0.2765
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0201 0.0702
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0013
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.0318 0.2743
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0014 0.0044
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0469
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.023 0.0653
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0209 0.0592
Echinococcus granulosus expressed conserved protein 0.0188 0.1065 0.2584
Loa Loa (eye worm) hypothetical protein 0.02 0.1139 0.3986
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0014 0.0001 0.0003
Entamoeba histolytica hypothetical protein 0.0073 0.0362 0.3171
Loa Loa (eye worm) hypothetical protein 0.0481 0.2856 1
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.0169 0.4237
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0074 0.0254
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0362 0.0361
Schistosoma mansoni hypothetical protein 0.0083 0.0421 0.3636
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0209 0.0592
Entamoeba histolytica hypothetical protein 0.0073 0.0362 0.3171
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0201 0.1738
Onchocerca volvulus 0.0098 0.0514 0.9712
Brugia malayi Melibiase family protein 0.0066 0.0318 0.1109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0201 0.1738
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0209 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.0318 0.7213
Echinococcus multilocularis musashi 0.0026 0.0074 0.0073
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0469
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.0318 0.2743
Echinococcus multilocularis Niemann Pick C1 protein 0.02 0.1139 0.1138
Echinococcus granulosus lamin dm0 0.0026 0.0074 0.0176
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0014 0.0038
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.0013
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0209 0.073
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0099 0.0519 0.0518
Schistosoma mansoni lamin 0.0026 0.0074 0.0636
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.0135 0.038
Loa Loa (eye worm) hypothetical protein 0.0066 0.0318 0.1109
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0014 0.0044
Schistosoma mansoni hypothetical protein 0.0098 0.0514 0.4442
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0014 0.0013
Onchocerca volvulus 0.0026 0.0074 0.1374
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.0169 0.0587
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.044 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0201 0.0487
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0204 0.1158 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 0.1125
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.023 0.0653
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0201 0.0487
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0014 0.0038
Toxoplasma gondii pantoate-beta-alanine ligase 0.059 0.3518 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0014 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0209 0.073
Echinococcus multilocularis expressed conserved protein 0.0188 0.1065 0.1064
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0042 0.0169 0.0479
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0123 0.0346
Brugia malayi hypothetical protein 0.0038 0.0144 0.0501
Echinococcus granulosus intermediate filament protein 0.0026 0.0074 0.0176
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0397 0.1127
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0209 0.0592
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0209 0.0592
Echinococcus multilocularis protein patched 0.0086 0.044 0.0439
Brugia malayi Niemann-Pick C1 protein precursor 0.02 0.1139 0.3986
Brugia malayi hypothetical protein 0.0481 0.2856 1
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.059 0.3518 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0201 0.02
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0397 0.1125
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0209 0.0592
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.0169 0.0168
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0469
Echinococcus granulosus tumor protein p63 0.0688 0.4117 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0014 0.003
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0209 0.0592
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0201 0.02
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0209 0.0592
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0014 0.0036
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0074 0.0254
Loa Loa (eye worm) hypothetical protein 0.0105 0.0558 0.1952
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0469
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0209 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0123 0.0346
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.023 0.0558
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0081 0.2011
Loa Loa (eye worm) hypothetical protein 0.0101 0.053 0.1852
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0014 0.0316
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0397 0.0961
Echinococcus multilocularis tumor protein p63 0.0688 0.4117 0.4116
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0209 0.0592
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0209 0.183
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0099 0.0519 0.1259
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.0519 0.4482
Echinococcus multilocularis lamin 0.0026 0.0074 0.0073
Brugia malayi CHE-14 protein 0.0086 0.044 0.1538
Schistosoma mansoni acetyl-CoA synthetase 0.0014 0.0001 0.0009
Echinococcus multilocularis Niemann Pick C1 protein 0.0286 0.1664 0.1664
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0209 1
Echinococcus granulosus lamin 0.0026 0.0074 0.0176
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0397 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0014 0.0117

Activities

No activities found for this compound.

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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