Detailed information for compound 250670

Basic information

Technical information
  • TDR Targets ID: 250670
  • Name: Nevirapin 4-substituted deriv. 4n
  • MW: 333.387 | Formula: C19H19N5O
  • H donors: 2 H acceptors: 3 LogP: 1.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2c(ccnc2n(c2c1cccn2)C1CC1)CC1=CCNC1
  • InChi: 1S/C19H19N5O/c25-19-15-2-1-7-21-17(15)24(14-3-4-14)18-16(23-19)13(6-9-22-18)10-12-5-8-20-11-12/h1-2,5-7,9,14,20H,3-4,8,10-11H2,(H,23,25)
  • InChiKey: NSLHNWSWQSHNCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS043146
  • 11-Cyclopropyl-5,11-dihydro-4-(3-pyrrolinylmethyl)-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
  • AIDS-043146

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
Trypanosoma congolense RNA helicase, putative 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
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.1843 0.5
Echinococcus multilocularis ribonuclease H1 0.0027 0.1843 0.2033
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.2095 0.0309
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0092 0.9066 1
Plasmodium falciparum fructose-bisphosphate aldolase 0.0092 0.9066 1
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0092 0.9066 1
Toxoplasma gondii ribonuclease HI protein 0.0027 0.1843 0.2022
Entamoeba histolytica P-glycoprotein-5 0.001 0.0012 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0027 0.1843 1
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0012 0.0014
Brugia malayi fructose-bisphosphate aldolase 2 0.0092 0.9066 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.1843 0.1833
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0092 0.9066 1
Leishmania major fructose-1,6-bisphosphate aldolase 0.0092 0.9066 1
Brugia malayi RNase H family protein 0.0027 0.1843 0.2022
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0012 0.0014
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0012 0.0014
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0092 0.9066 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.2095 0.0309
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0014
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0092 0.9066 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.2095 0.0309
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0012 0.0014
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0012 0.0014
Brugia malayi RNase H family protein 0.0027 0.1843 0.2022
Entamoeba histolytica P-glycoprotein-2 0.001 0.0012 0.5
Trypanosoma brucei unspecified product 0.0029 0.2095 0.0309
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0092 0.9066 0.9065
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0014
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0092 0.9066 0.8855
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0012 0.0014
Schistosoma mansoni phosphoglucomutase 0.0027 0.1843 0.1833
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0092 0.9066 1
Loa Loa (eye worm) multidrug resistance protein 3 0.001 0.0012 0.0014
Leishmania major ribonuclease H1, putative 0.0027 0.1843 0.2022
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0092 0.9066 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0092 0.9066 1
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0092 0.9066 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0092 0.9066 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0092 0.9066 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0012 0.0014
Entamoeba histolytica P-glycoprotein-1 0.001 0.0012 0.5
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0092 0.9066 0.9065
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0012 0.0014
Schistosoma mansoni phosphoglucomutase 0.0027 0.1843 0.1833
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0012 0.0014
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0092 0.9066 1
Entamoeba histolytica P-glycoprotein-2, putative 0.001 0.0012 0.5
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0092 0.9066 1
Entamoeba histolytica P-glycoprotein 5, putative 0.001 0.0012 0.5
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0092 0.9066 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0092 0.9066 1
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0.1843 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0012 0.0014
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0012 0.0014
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0092 0.9066 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0012 0.0014
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.001 0.0012 0.0014
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Entamoeba histolytica P-glycoprotein-2 0.001 0.0012 0.5
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0092 0.9066 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.001 0.0012 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0012 0.0014
Echinococcus granulosus ribonuclease H1 0.0027 0.1843 0.2033
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0092 0.9066 1
Entamoeba histolytica P-glyco protein 6, putative 0.001 0.0012 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0012 0.0014
Giardia lamblia Ribonuclease H 0.0027 0.1843 0.5
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.1843 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.2095 0.0309
Brugia malayi fructose-bisphosphate aldolase 1 0.0092 0.9066 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0.0012 0.5
Brugia malayi RNase H family protein 0.0027 0.1843 0.2022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.64 uM Compound was evaluated for inhibition of WT HIV type I reverse transcriptase. ChEMBL. 7490733
IC50 (binding) = 0.64 uM Compound was evaluated for inhibition of WT HIV type I reverse transcriptase. ChEMBL. 7490733
Inhibition (binding) = 26 % Percent inhibitory activity against Y181C HIV type I reverse transcriptase at a concentration of 1 microM. ChEMBL. 7490733
Inhibition (binding) = 26 % Percent inhibitory activity against Y181C HIV type I reverse transcriptase at a concentration of 1 microM. ChEMBL. 7490733
Inhibition (binding) = 54 % Percent inhibitory activity against wild type (WT) HIV type I reverse transcriptase at a concentration of 1 microM. ChEMBL. 7490733
Inhibition (binding) = 54 % Percent inhibitory activity against wild type (WT) HIV type I reverse transcriptase at a concentration of 1 microM. ChEMBL. 7490733

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.

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