Detailed information for compound 62996

Basic information

Technical information
  • TDR Targets ID: 62996
  • Name: 8-Cyclopropyl-3-methyl-8H-1,2,3a,7,8,9-hexaaz a-dibenzo[e,h]azulene
  • MW: 290.323 | Formula: C16H14N6
  • H donors: 0 H acceptors: 4 LogP: 2.7 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nnc2n1c1cccnc1n(c1c2cccn1)C1CC1
  • InChi: 1S/C16H14N6/c1-10-19-20-15-12-4-2-8-17-14(12)22(11-6-7-11)16-13(21(10)15)5-3-9-18-16/h2-5,8-9,11H,6-7H2,1H3
  • InChiKey: VJGRDTMGDGDUAA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS-087069
  • AIDS087069

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0088 0.0098 1
Brugia malayi thymidylate synthase 0.0119 0.0151 0.4471
Brugia malayi Pre-SET motif family protein 0.0231 0.0338 1
Echinococcus multilocularis dihydrofolate reductase 0.0049 0.0033 0.1421
Mycobacterium ulcerans glycosyltransferase 0.004 0.0019 0.001
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0088 0.0098 0.4046
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0168 0.0233 1
Toxoplasma gondii thioredoxin reductase 0.0052 0.0039 0.1696
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0035 0.0009 0.0408
Loa Loa (eye worm) solute carrier family 6 member 4 0.0168 0.0232 0.687
Onchocerca volvulus 0.0263 0.0391 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.0232 0.687
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.0039 0.1696
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4223
Echinococcus granulosus thymidylate synthase 0.0119 0.0151 0.6508
Brugia malayi dihydrofolate reductase family protein 0.0049 0.0033 0.0976
Giardia lamblia Cysteinyl-tRNA synthetase 0.0088 0.0098 1
Plasmodium vivax cysteine--tRNA ligase, putative 0.0088 0.0098 0.4223
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.6002 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0168 0.0232 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.0152 0.0133
Onchocerca volvulus 0.0088 0.0098 0.237
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.0152 0.0133
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0313 0.0475 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0035 0.0009 0.0243
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.0039 0.1698
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.0152 0.0133
Treponema pallidum sodium- and chloride- dependent transporter 0.0168 0.0232 0.3554
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0088 0.0098 0.4223
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0064 0.0055
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0168 0.0232 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0049 0.0033 0.0024
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0088 0.0098 0.4228
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.6002 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0064 0.2772
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0064 0.2545
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0088 0.0098 0.2904
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.0174 0.0156
Mycobacterium tuberculosis Probable reductase 0.012 0.0152 0.0133
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0967
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4223
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0000082343 0.0004
Plasmodium falciparum thioredoxin reductase 0.0052 0.0039 0.1696
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0000082343 0.0004
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.0039 0.1698
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0064 0.2772
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0000082343 0.0004
Chlamydia trachomatis cysteine--tRNA ligase 0.0088 0.0098 0.1473
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.019 0.027 0.535
Echinococcus granulosus dihydrofolate reductase 0.0049 0.0033 0.1421
Trypanosoma brucei trypanothione reductase 0.0052 0.0039 0.1696
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0313 0.0475 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0823 0.133 0.1321
Plasmodium falciparum cysteine--tRNA ligase 0.0088 0.0098 0.4223
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0823 0.133 0.1313
Brugia malayi Thioredoxin reductase 0.0052 0.0039 0.1167
Echinococcus multilocularis thymidylate synthase 0.0119 0.0151 0.6508
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0007 0.0305
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.0152 0.0133
Brugia malayi glutathione reductase 0.0052 0.0039 0.1167
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.0174 0.0156
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0139 0.0185 0.0166
Plasmodium vivax SET domain protein, putative 0.0033 0.0007 0.0304
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0823 0.133 1
Trypanosoma brucei unspecified product 0.0029 0.0000082343 0.0004
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0168 0.0233 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0064 0.0055
Loa Loa (eye worm) hypothetical protein 0.0168 0.0232 0.687
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0088 0.0098 0.4046
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.019 0.027 0.026
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0119 0.0151 0.0132
Onchocerca volvulus 0.0168 0.0232 0.5858
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0231 0.0338 1
Loa Loa (eye worm) glutathione reductase 0.0052 0.0039 0.1167
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0049 0.0033 0.0014
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0281
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0007 0.0305
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0005 0.0217
Plasmodium vivax glutathione reductase, putative 0.0052 0.0039 0.1696
Plasmodium falciparum glutathione reductase 0.0052 0.0039 0.1696
Brugia malayi hypothetical protein 0.0057 0.0047 0.1377
Brugia malayi Dihydrofolate reductase 0.0049 0.0033 0.0976
Leishmania major trypanothione reductase 0.0052 0.0039 0.1696
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0007 0.0304
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0119 0.0151 0.0132
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0035 0.0009 0.0409
Loa Loa (eye worm) dihydrofolate reductase 0.0049 0.0033 0.0976
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0168 0.0233 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0064 0.0055
Trypanosoma brucei RNA helicase, putative 0.01 0.0119 0.5121
Mycobacterium tuberculosis Hypothetical protein 0.0057 0.0047 0.0028
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0007 0.0305
Loa Loa (eye worm) hypothetical protein 0.0035 0.0009 0.0281
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0168 0.0232 0.687
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0119 0.0151 0.6399
Loa Loa (eye worm) thymidylate synthase 0.0119 0.0151 0.4471
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0035 0.0009 0.0408
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.012 0.0152 0.0133
Plasmodium falciparum cysteine--tRNA ligase 0.0088 0.0098 0.4223
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0168 0.0233 1
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.019 0.027 0.4547
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0088 0.0098 0.2904
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.0039 0.002
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.0064 0.0045
Loa Loa (eye worm) norepinephrine transporter 0.0168 0.0232 0.687
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.0039 0.1167
Echinococcus granulosus serotonin transporter 0.0168 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0007 0.0209
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0035 0.0009 0.0409
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0064 0.2545
Echinococcus multilocularis serotonin transporter 0.0168 0.0232 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.2508
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0047 0.1189
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0057 0.0047 0.2002
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0088 0.0098 0.0089
Mycobacterium ulcerans thymidylate synthase 0.0119 0.0151 0.0142
Schistosoma mansoni dihydrofolate reductase 0.0049 0.0033 0.1151
Echinococcus granulosus cysteinyl tRNA synthetase 0.0088 0.0098 0.4228
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0168 0.0233 1
Schistosoma mansoni hypothetical protein 0.01 0.0119 0.4973
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0139 0.0185 0.0166
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Loa Loa (eye worm) hypothetical protein 0.0168 0.0232 0.687
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0967
Loa Loa (eye worm) hypothetical protein 0.0088 0.0098 0.2904
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.0152 0.0133
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0108
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0064 0.2769
Loa Loa (eye worm) serotonin transporter b 0.0168 0.0232 0.687
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.0174 0.0156
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0108
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0168 0.0233 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.0174 0.0156
Echinococcus granulosus leucyl tRNA synthetase 0.0088 0.0098 0.4228
Leishmania major cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4223
Onchocerca volvulus 0.0035 0.0009 0.0063
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0049 0.0033 0.0014
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0823 0.133 0.1313
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Onchocerca volvulus 0.0119 0.0151 0.3748
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.019 0.027 0.1393
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0000082343 0.0004
Trichomonas vaginalis set domain proteins, putative 0.0263 0.0391 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.0064 0.2769
Brugia malayi Pre-SET motif family protein 0.0033 0.0007 0.0209
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4223
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.0039 0.1696

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.82 uM Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer ChEMBL. No reference
IC50 (binding) = 7.82 uM Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer ChEMBL. No reference
IC50 (binding) = 11.5 uM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 8648604
IC50 (binding) = 11.5 uM Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer ChEMBL. No reference
IC50 (binding) = 11.5 uM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 8648604
IC50 (binding) = 11.5 uM Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer 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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.