Detailed information for compound 285524

Basic information

Technical information
  • TDR Targets ID: 285524
  • Name: AIDS028025
  • MW: 350.254 | Formula: C16H20BrN3O
  • H donors: 1 H acceptors: 2 LogP: 3.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1Cn2c(O)nc3c2c(CN1CC=C(C)C)c(Br)cc3
  • InChi: 1S/C16H20BrN3O/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
  • InChiKey: ITKJFOOGOHTXFJ-NSHDSACASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (+)-(S)-8-Bromo-1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-oxoimidazol[4,51-jk][1,4]benzodiazepine
  • AIDS-028025

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 granulosus multidrug resistance associated protein 1 0.0034 0.3479 0.3479
Plasmodium falciparum multidrug resistance protein 1 0.006 1 1
Trypanosoma brucei trans-sialidase, putative 0.003 0.2333 0.4667
Trypanosoma brucei p-glycoprotein 0.0034 0.3479 0.7164
Trichomonas vaginalis ABC transporter, putative 0.006 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0039 0.4782 0.4782
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 1 1
Plasmodium vivax multidrug resistance protein 1, putative 0.006 1 1
Schistosoma mansoni multidrug resistance protein 0.0034 0.3479 0.3479
Brugia malayi ABC transporter family protein 0.0021 0.019 0.019
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0039 0.4782 0.4782
Echinococcus granulosus multidrug resistance associated protein 7 0.0034 0.3479 0.3479
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2333 0.4667
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0034 0.3479 0.7164
Brugia malayi ABC transporter family protein 0.006 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.006 1 1
Giardia lamblia MRP-like ABC transporter 0.0034 0.3479 1
Entamoeba histolytica multidrug resistance protein, putative 0.0034 0.3479 0.3479
Trypanosoma cruzi multidrug resistance protein E, putative 0.0034 0.3479 0.7164
Trichomonas vaginalis ABC transporter, putative 0.006 1 1
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0021 0.019 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2332 0.4665
Trypanosoma brucei trans-sialidase, putative 0.003 0.2333 0.4667
Giardia lamblia Multidrug resistance-associated protein 1 0.0034 0.3479 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0034 0.3479 0.3479
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0021 0.019 0.5
Echinococcus granulosus ATP binding cassette sub family B 0.0021 0.019 0.019
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0039 0.4782 0.468
Entamoeba histolytica ATP-binding cassette protein, putative 0.0034 0.3479 0.3479
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0039 0.4782 0.4782
Trypanosoma brucei trans-sialidase, putative 0.003 0.2333 0.4667
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.006 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.019 0.019
Schistosoma mansoni multidrug resistance protein 0.006 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.019 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0034 0.3479 0.7164
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.006 1 1
Echinococcus granulosus multidrug resistance protein 1 0.006 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Echinococcus granulosus ATP binding cassette sub family B 0.0021 0.019 0.019
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.006 1 1
Schistosoma mansoni smdr2 0.006 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Loa Loa (eye worm) ABC transporter 0.0021 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0059 0.981 0.981
Giardia lamblia Multidrug resistance-associated protein 1 0.0034 0.3479 1
Echinococcus multilocularis multidrug resistance protein 1 0.006 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0034 0.3479 0.3353
Echinococcus granulosus multidrug resistance protein 1 0.006 1 1
Schistosoma mansoni multidrug resistance protein 0.0034 0.3479 0.3479
Brugia malayi ABC transporter family protein 0.0021 0.019 0.019
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.006 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.006 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0034 0.3479 0.3353
Echinococcus granulosus multidrug resistance protein 1 0.0039 0.4729 0.4729
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0039 0.4782 0.4782
Leishmania major p-glycoprotein e 0.0034 0.3479 0.3353
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Loa Loa (eye worm) hypothetical protein 0.0033 0.3289 0.3289
Leishmania major p-glycoprotein 0.006 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0039 0.4782 0.4782
Trichomonas vaginalis abcb9, putative 0.006 1 1
Brugia malayi ABC transporter 0.0021 0.019 0.019
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.019 0.5
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0021 0.019 0.019
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0034 0.3479 0.7164
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Entamoeba histolytica P-glycoprotein-1 0.006 1 1
Brugia malayi P-glycoprotein-like protein 0.0021 0.019 0.019
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2333 0.4667
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0021 0.019 0.019
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0039 0.4782 0.468
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 1 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0039 0.4782 0.4782
Onchocerca volvulus 0.006 1 0.5
Loa Loa (eye worm) multidrug resistance protein 3 0.006 1 1
Schistosoma mansoni multidrug resistance protein 0.0034 0.3479 0.3479
Leishmania major pentamidine resistance protein 1 0.0034 0.3479 0.3353
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Loa Loa (eye worm) ABC transporter 0.0021 0.019 0.019
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0034 0.3479 0.3353
Entamoeba histolytica P-glycoprotein 6, putative 0.0021 0.019 0.019
Schistosoma mansoni multidrug resistance protein 0.0021 0.019 0.019
Schistosoma mansoni multidrug resistance protein 0.006 1 1
Trypanosoma brucei multidrug resistance protein E 0.0034 0.3479 0.7164
Entamoeba histolytica P-glycoprotein-2 0.006 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.0021 0.019 0.019
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0039 0.4782 0.468
Leishmania major ABC-thiol transporter 0.0034 0.3479 0.3353
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.006 1 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0039 0.4782 0.4782
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2332 0.4665
Brugia malayi multidrug resistance related protein 1 0.0034 0.3479 0.3479
Entamoeba histolytica ATP-binding cassette protein, putative 0.0034 0.3479 0.3479
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0039 0.4782 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2333 0.4667
Entamoeba histolytica P-glyco protein 6, putative 0.006 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Giardia lamblia ABC transporter, putative 0.0034 0.3479 1
Schistosoma mansoni smdr1 0.0021 0.019 0.019
Echinococcus multilocularis ATP binding cassette sub family B 0.0059 0.981 0.9806
Schistosoma mansoni multidrug resistance protein 0.0034 0.3479 0.3479
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.006 1 1
Entamoeba histolytica P-glycoprotein-5 0.006 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.006 1 1
Trichomonas vaginalis abcb9, putative 0.006 1 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.006 1 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0039 0.4782 1
Entamoeba histolytica hypothetical protein 0.0034 0.3479 0.3479
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.006 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0021 0.019 0.5
Trypanosoma brucei trans-sialidase, putative 0.003 0.2333 0.4667
Trichomonas vaginalis ABC transporter, putative 0.006 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.0034 0.3479 0.3479
Trichomonas vaginalis ABC transporter, half transporter, putative 0.006 1 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0034 0.3479 0.3353
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.006 1 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0021 0.019 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0039 0.4729 0.4729
Entamoeba histolytica P-glycoprotein 6, putative 0.0021 0.019 0.019
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0039 0.4782 0.4782
Echinococcus multilocularis multidrug resistance protein 1 0.006 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Brugia malayi hypothetical protein 0.0021 0.019 0.019
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.006 1 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.006 1 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0034 0.3479 0.3353
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0034 0.3479 0.7164
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0021 0.019 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.006 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.006 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0059 0.981 0.981
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.019 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Schistosoma mansoni multidrug resistance protein 0.006 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0034 0.3479 0.3353
Echinococcus multilocularis multidrug resistance protein 1 0.0039 0.4729 0.4627
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0021 0.019 0.5
Entamoeba histolytica P-glycoprotein-2 0.006 1 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0039 0.4782 0.468
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0039 0.4782 0.4782
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Trichomonas vaginalis ABC transporter, putative 0.006 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.003 0.2333 0.4667
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2332 0.4665
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.006 1 1
Brugia malayi ABC transporter family protein 0.0021 0.019 0.019
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Trypanosoma brucei trans-sialidase, putative 0.003 0.2333 0.4667
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0034 0.3479 0.3353
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.006 1 1
Trypanosoma brucei trans-sialidase 0.003 0.2333 0.4667
Echinococcus granulosus multidrug resistance protein 1 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.019 0.019
Entamoeba histolytica ABC transporter, putative 0.0034 0.3479 0.3479
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 1 1
Loa Loa (eye worm) ABC transporter 0.0021 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.3479 0.3479
Giardia lamblia Multidrug resistance-associated protein 1 0.0033 0.3289 0.9453
Entamoeba histolytica ATP-binding cassette protein, putative 0.0034 0.3479 0.3479
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0039 0.4782 1
Trichomonas vaginalis taga, putative 0.006 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.006 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0034 0.3479 0.3479
Loa Loa (eye worm) hypothetical protein 0.0034 0.3479 0.3479
Trypanosoma cruzi trans-sialidase, putative 0.003 0.2332 0.4665
Trichomonas vaginalis abcb9, putative 0.006 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0039 0.4729 0.4729
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0039 0.4782 0.468

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.0473 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.0473 uM Inhibition of HIV-1 reverse transcriptase. ChEMBL. 12723956
Activity (binding) = 0.0473 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.0473 uM Inhibition of HIV-1 reverse transcriptase. ChEMBL. 12723956
IC50 (functional) = 0.0473 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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