Detailed information for compound 63187

Basic information

Technical information
  • TDR Targets ID: 63187
  • Name: (5S)-5-benzyl-5,7-dihydropyrrolo[1,2-d][1,4]b enzodiazepin-6-one
  • MW: 288.343 | Formula: C19H16N2O
  • H donors: 1 H acceptors: 1 LogP: 3.4 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2ccccc2c2n([C@H]1Cc1ccccc1)ccc2
  • InChi: 1S/C19H16N2O/c22-19-18(13-14-7-2-1-3-8-14)21-12-6-11-17(21)15-9-4-5-10-16(15)20-19/h1-12,18H,13H2,(H,20,22)/t18-/m0/s1
  • InChiKey: MMNPUUORPUPJPQ-SFHVURJKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5S)-5-(phenylmethyl)-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one
  • (5S)-5-(benzyl)-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one
  • AIDS-004401
  • AIDS004401
  • 5-Benzylpyrrolo[1,2-d][1,4]-benzodiazepin-6-one

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
Trypanosoma brucei trypanothione reductase 0.0051 0.0039 0.1696
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0064 0.2772
Loa Loa (eye worm) hypothetical protein 0.0163 0.0232 0.687
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0005 0.0217
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0039 0.1698
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0163 0.0232 1
Brugia malayi hypothetical protein 0.0055 0.0047 0.1377
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0034 0.0009 0.0408
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0163 0.0232 1
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.0039 0.1696
Mycobacterium tuberculosis Hypothetical protein 0.0055 0.0047 0.0028
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0085 0.0098 0.4223
Onchocerca volvulus 0.0034 0.0009 0.0063
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0007 0.0305
Echinococcus multilocularis serotonin transporter 0.0163 0.0232 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0034 0.0009 0.0108
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.0151 0.0132
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.0152 0.0133
Loa Loa (eye worm) hypothetical protein 0.0085 0.0098 0.2904
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.0152 0.0133
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0185 0.027 0.4547
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0163 0.0232 1
Chlamydia trachomatis cysteine--tRNA ligase 0.0085 0.0098 0.1473
Loa Loa (eye worm) glutathione reductase 0.0051 0.0039 0.1167
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0007 0.0305
Echinococcus granulosus thymidylate synthase 0.0116 0.0151 0.6508
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0009 0.0408
Loa Loa (eye worm) dihydrofolate reductase 0.0047 0.0033 0.0976
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0163 0.0232 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0064 0.2545
Onchocerca volvulus 0.0085 0.0098 0.237
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0039 0.1167
Brugia malayi Thioredoxin reductase 0.0051 0.0039 0.1167
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0047 0.0033 0.0024
Brugia malayi Pre-SET motif family protein 0.0225 0.0338 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0007 0.0305
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0047 0.0033 0.0014
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0039 0.1698
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0047 0.1189
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0034 0.0009 0.0243
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0801 0.133 0.1321
Loa Loa (eye worm) hypothetical protein 0.0034 0.0009 0.0281
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0185 0.027 0.535
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0116 0.0152 0.0133
Onchocerca volvulus 0.0256 0.0391 1
Plasmodium falciparum cysteine--tRNA ligase 0.0085 0.0098 0.4223
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0007 0.0304
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0064 0.2772
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.0039 0.1696
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0034 0.0009 0.0409
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0129 0.0174 0.0156
Echinococcus granulosus serotonin transporter 0.0163 0.0232 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0085 0.0098 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0129 0.0174 0.0156
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0085 0.0098 0.4223
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0009 0.0408
Mycobacterium ulcerans glycosyltransferase 0.0039 0.0019 0.001
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0034 0.0009 0.0967
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0116 0.0151 0.0132
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0009 0.0967
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0163 0.0232 0.687
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0064 0.0055
Echinococcus granulosus cysteinyl tRNA synthetase 0.0085 0.0098 0.4228
Schistosoma mansoni dihydrofolate reductase 0.0047 0.0033 0.1151
Echinococcus multilocularis thymidylate synthase 0.0116 0.0151 0.6508
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0085 0.0098 0.4046
Loa Loa (eye worm) solute carrier family 6 member 4 0.0163 0.0232 0.687
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0085 0.0098 0.4223
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0135 0.0185 0.0166
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0163 0.0232 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0009 0.0408
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0034 0.0009 0.0408
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0085 0.0098 0.2508
Loa Loa (eye worm) norepinephrine transporter 0.0163 0.0232 0.687
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.0152 0.0133
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0085 0.0098 0.2904
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0064 0.0045
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0163 0.0232 1
Brugia malayi Dihydrofolate reductase 0.0047 0.0033 0.0976
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0047 0.0033 0.0014
Loa Loa (eye worm) thymidylate synthase 0.0116 0.0151 0.4471
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0064 0.0055
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.5843 1 1
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0085 0.0098 0.2904
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0085 0.0098 0.4223
Loa Loa (eye worm) serotonin transporter b 0.0163 0.0232 0.687
Echinococcus granulosus leucyl tRNA synthetase 0.0085 0.0098 0.4228
Mycobacterium tuberculosis Probable reductase 0.0116 0.0152 0.0133
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.0152 0.0133
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0305 0.0475 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0007 0.0304
Toxoplasma gondii thioredoxin reductase 0.0051 0.0039 0.1696
Trichomonas vaginalis set domain proteins, putative 0.0256 0.0391 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0163 0.0232 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0163 0.0232 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.0039 0.002
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0085 0.0098 0.0089
Brugia malayi thymidylate synthase 0.0116 0.0151 0.4471
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.0338 1
Echinococcus granulosus dihydrofolate reductase 0.0047 0.0033 0.1421
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0064 0.0055
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0034 0.0009 0.0108
Brugia malayi glutathione reductase 0.0051 0.0039 0.1167
Onchocerca volvulus 0.0163 0.0232 0.5858
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0009 0.0408
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0034 0.0009 0.0409
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0801 0.133 0.1313
Brugia malayi Pre-SET motif family protein 0.0032 0.0007 0.0209
Loa Loa (eye worm) hypothetical protein 0.0163 0.0232 0.687
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0064 0.2545
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0185 0.027 0.1393
Loa Loa (eye worm) hypothetical protein 0.0163 0.0232 0.687
Mycobacterium ulcerans thymidylate synthase 0.0116 0.0151 0.0142
Plasmodium vivax cysteine--tRNA ligase, putative 0.0085 0.0098 0.4223
Treponema pallidum sodium- and chloride- dependent transporter 0.0163 0.0232 0.3554
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.0152 0.0133
Plasmodium vivax glutathione reductase, putative 0.0051 0.0039 0.1696
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0129 0.0174 0.0156
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0135 0.0185 0.0166
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0085 0.0098 0.4046
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0064 0.2769
Echinococcus multilocularis dihydrofolate reductase 0.0047 0.0033 0.1421
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0034 0.0009 0.0408
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0185 0.027 0.026
Plasmodium falciparum glutathione reductase 0.0051 0.0039 0.1696
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0305 0.0475 1
Giardia lamblia Cysteinyl-tRNA synthetase 0.0085 0.0098 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0801 0.133 1
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0801 0.133 0.1313
Loa Loa (eye worm) hypothetical protein 0.0032 0.0007 0.0209
Onchocerca volvulus 0.0116 0.0151 0.3748
Plasmodium falciparum thioredoxin reductase 0.0051 0.0039 0.1696
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.5843 1 1
Plasmodium falciparum cysteine--tRNA ligase 0.0085 0.0098 0.4223
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0064 0.2769
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0055 0.0047 0.2002
Leishmania major cysteinyl-tRNA synthetase, putative 0.0085 0.0098 0.4223
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0034 0.0009 0.0281
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0085 0.0098 0.4228
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0116 0.0151 0.6399
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0129 0.0174 0.0156
Brugia malayi dihydrofolate reductase family protein 0.0047 0.0033 0.0976
Leishmania major trypanothione reductase 0.0051 0.0039 0.1696

Activities

Activity type Activity value Assay description Source Reference
IC90 (functional) > 21 ug ml-1 Inhibition concentration of the compound required to protect 90% of cells(MT-2) from HIV induced death was determined ChEMBL. No reference
IC90 (functional) > 21 ug ml-1 Inhibition concentration of the compound required to protect 90% of cells(MT-2) from HIV induced death was determined ChEMBL. No reference
TC50 (functional) = 21 ug ml-1 Inhibition concentration of the compound required to protect 50% of cells(MT-2) from HIV induced death was determined ChEMBL. No reference
TC50 (functional) = 21 ug ml-1 Inhibition concentration of the compound required to protect 50% of cells(MT-2) from HIV induced death was determined 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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