Detailed information for compound 285705

Basic information

Technical information
  • TDR Targets ID: 285705
  • Name: (+)-(S)-6-(Cyclopropylmethyl)-5-methyl-9-nitr o-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]ben zodiazepin-2(1H)-one
  • MW: 302.328 | Formula: C15H18N4O3
  • H donors: 1 H acceptors: 3 LogP: 1.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1Cn2c(=O)[nH]c3c2c(CN1CC1CC1)cc(c3)[N+](=O)[O-]
  • InChi: 1S/C15H18N4O3/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(19(21)22)5-13(14)16-15(18)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,20)/t9-/m0/s1
  • InChiKey: SIUKSGPRWJQEGA-VIFPVBQESA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS-028034
  • AIDS028034

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 cruzi polypeptide deformylase-like protein, putative 0.3803 0.3729 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0264 0.0128 0.1643
Trypanosoma brucei Polypeptide deformylase 1 0.3803 0.3729 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0186 0.0048 0.1519
Brugia malayi Matrixin family protein 0.0186 0.0048 0.0094
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.9966 1 1
Echinococcus granulosus adam 17 protease 0.0463 0.033 0.5681
Mycobacterium ulcerans hydrolase 0.0226 0.0089 0.0044
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.9966 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0045 0.0599
Echinococcus multilocularis adam 17 protease 0.0421 0.0287 0.4829
Treponema pallidum polypeptide deformylase (def) 0.9966 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.0045 0.0599
Trypanosoma cruzi Peptide deformylase 2, putative 0.3803 0.3729 0.5
Toxoplasma gondii hypothetical protein 0.9966 1 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.0048 0.0632
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0199 0.0061 0.0315
Trypanosoma cruzi Peptide deformylase 2, putative 0.3803 0.3729 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0412 0.0278 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0675 0.0546 1
Loa Loa (eye worm) matrixin family protein 0.0412 0.0278 0.3666
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0226 0.0089 0.0044
Brugia malayi Hemopexin family protein 0.0263 0.0127 0.3014
Loa Loa (eye worm) hypothetical protein 0.0186 0.0048 0.0632
Plasmodium vivax peptide deformylase, putative 0.9966 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0884 0.0758 1
Schistosoma mansoni hypothetical protein 0.0263 0.0127 0.4319
Mycobacterium ulcerans peptide deformylase 0.9966 1 1
Trypanosoma brucei Peptide deformylase 2 0.3803 0.3729 0.5
Onchocerca volvulus Matrilysin homolog 0.0412 0.0278 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3803 0.3729 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0264 0.0128 0.1643
Leishmania major polypeptide deformylase-like protein, putative 0.3803 0.3729 0.5
Onchocerca volvulus 0.0263 0.0127 0.3431
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0421 0.0287 1
Brugia malayi Matrixin family protein 0.0449 0.0316 1
Plasmodium falciparum peptide deformylase 0.9966 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0449 0.0316 0.4164
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0183 0.0045 0.1429
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0199 0.0061 0.1988
Loa Loa (eye worm) hypothetical protein 0.0183 0.0045 0.0599
Brugia malayi Matrixin family protein 0.0186 0.0048 0.0094
Loa Loa (eye worm) hypothetical protein 0.0186 0.0048 0.0632
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0675 0.0546 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0226 0.0089 0.0044
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0199 0.0061 0.0583
Brugia malayi Matrixin family protein 0.0186 0.0048 0.0094
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.9966 1 0.5
Brugia malayi Matrixin family protein 0.0186 0.0048 0.0094
Loa Loa (eye worm) matrix metalloproteinase 0.0186 0.0048 0.0632
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0226 0.0089 0.1617
Mycobacterium tuberculosis Possible exported protein 0.1491 0.1376 0.1337
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0199 0.0061 0.0315
Loa Loa (eye worm) hypothetical protein 0.0226 0.0089 0.1175

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 33.43 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 33.43 uM Inhibition of HIV-1 reverse transcriptase. ChEMBL. 12723956
Activity (binding) = 33.43 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 33.43 uM Inhibition of HIV-1 reverse transcriptase. ChEMBL. 12723956
IC50 (binding) = 4.476 Inhibition of HIV1 reverse transcriptase ChEMBL. 18760864
IC50 (functional) = 33.43 uM Concentration required for 50% protection of MT-4 cells against the cytopathic effect of HIV-1 ChEMBL. 7877144

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

3 literature references were collected for this gene.

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