Detailed information for compound 109994

Basic information

Technical information
  • TDR Targets ID: 109994
  • Name: R 79882
  • MW: 271.357 | Formula: C16H21N3O
  • H donors: 1 H acceptors: 2 LogP: 2.89 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1Cn2c(O)nc3c2c(CN1CC=C(C)C)ccc3
  • InChi: 1S/C16H21N3O/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)
  • InChiKey: LOFKLFWOTPCHJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 149206-69-9
  • 126233-96-3
  • R79882
  • Imidazo(4,5,1-jk)(1,4)benzodiapepin-2(1H)-one, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-
  • (+/-)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo-[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one
  • AIDS-000542
  • AIDS000542
  • (+-)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo-(4,5,1-jk)(1,4)-benzodiazepin-2(1H)-one
  • O-Tibo
  • R-79882

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 brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein 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 congolense 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
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1002 0.2899 0.6737
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0181 0.0445 0.0428
Trypanosoma brucei RNA helicase, putative 0.01 0.0202 0.669
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0241 0.0623 0.0607
Brugia malayi Matrixin family protein 0.0974 0.2817 0.4368
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0116 0.0249 0.0512
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.0555 0.086
Echinococcus granulosus transcription factor Dp 1 0.0077 0.0134 0.0117
Loa Loa (eye worm) matrix metalloproteinase 0.0974 0.2817 0.4368
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1695 0.4974 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Onchocerca volvulus 0.1214 0.3535 0.5436
Trypanosoma brucei DNA polymerase IV, putative 0.0036 0.0011 0.0352
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0544 0.1531 0.3522
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Schistosoma mansoni lipoxygenase 0.0124 0.0272 0.0725
Trichomonas vaginalis set domain proteins, putative 0.0248 0.0645 0.2743
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0791 0.2268 0.6183
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.035 0.0749
Treponema pallidum penicillin-binding protein (pbp-2) 0.0791 0.2268 0.3488
Echinococcus granulosus dna polymerase kappa 0.0043 0.0031 0.0014
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0133 0.0302 0.0468
Onchocerca volvulus Matrilysin homolog 0.0974 0.2817 0.4278
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0181 0.0445 0.0689
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0311 0.0834 0.1826
Echinococcus multilocularis transcription factor Dp 1 0.0077 0.0134 0.0117
Schistosoma mansoni hypothetical protein 0.01 0.0202 0.0525
Mycobacterium ulcerans hydrolase 0.1186 0.3452 0.8036
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0116 0.0249 0.0387
Brugia malayi Pre-SET motif family protein 0.0218 0.0555 0.086
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0181 0.0445 0.0428
Brugia malayi glutaminase DH11.1 0.0286 0.0759 0.1177
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Onchocerca volvulus 0.0248 0.0645 0.0777
Loa Loa (eye worm) matrixin family protein 0.216 0.6367 0.9871
Loa Loa (eye worm) glutaminase 2 0.0286 0.0759 0.1177
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Brugia malayi Hemopexin family protein 0.1214 0.3535 0.5481
Echinococcus granulosus adam 17 protease 0.0422 0.1165 0.115
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0133 0.0302 1
Loa Loa (eye worm) hypothetical protein 0.0974 0.2817 0.4368
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.0272 0.0256
Loa Loa (eye worm) hypothetical protein 0.0974 0.2817 0.4368
Brugia malayi Matrixin family protein 0.2188 0.645 1
Trichomonas vaginalis conserved hypothetical protein 0.0791 0.2268 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0108 0.0226 0.035
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0544 0.1531 0.3806
Loa Loa (eye worm) hypothetical protein 0.0974 0.2817 0.4368
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0133 0.0302 1
Loa Loa (eye worm) reprolysin 0.0038 0.0017 0.0026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0974 0.2817 0.7959
Loa Loa (eye worm) hypothetical protein 0.1186 0.3452 0.5353
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0133 0.0302 0.0468
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0133 0.0302 1
Trichomonas vaginalis glutaminase, putative 0.0286 0.0759 0.3255
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0116 0.0249 0.0233
Echinococcus multilocularis adam 17 protease 0.0384 0.105 0.1035
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.0163 0.0415
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0031 0.1037
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0544 0.1531 0.4001
Loa Loa (eye worm) matrixin family protein 0.2188 0.645 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1186 0.3452 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1466 0.4288 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0163 0.0253
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0133 0.0302 0.0285
Onchocerca volvulus Matrilysin homolog 0.216 0.6367 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0116 0.0249 0.0233
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0461 0.1282 0.3223
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0311 0.0834 0.1561
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Onchocerca volvulus Matrix metalloproteinase homolog 0.216 0.6367 1
Brugia malayi Matrixin family protein 0.0974 0.2817 0.4368
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0133 0.0302 0.0809
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.3375 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Mycobacterium ulcerans glutaminase 0.0286 0.0759 0.171
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Echinococcus granulosus adam 0.0067 0.0102 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.0819 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0017 0.0026
Echinococcus multilocularis adam 0.0067 0.0102 0.0085
Giardia lamblia Fructose-bisphosphate aldolase 0.0306 0.0819 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.0163 0.0146
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0474 0.1319 0.3702
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Brugia malayi Matrixin family protein 0.0974 0.2817 0.4368
Brugia malayi Matrixin family protein 0.0974 0.2817 0.4368
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1186 0.3452 0.5353
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0181 0.0445 0.1215
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.035 0.0314
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0384 0.105 0.2937
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0133 0.0302 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1002 0.2899 0.8217
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.0819 0.352
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0116 0.0249 0.0661
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0791 0.2268 0.5255
Treponema pallidum penicillin-binding protein (pbp-3) 0.1466 0.4288 0.8349
Brugia malayi hypothetical protein 0.0067 0.0102 0.0158
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0461 0.1282 0.3003
Schistosoma mansoni glutaminase 0.0286 0.0759 0.211
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.0819 1
Schistosoma mansoni hypothetical protein 0.1214 0.3535 1
Loa Loa (eye worm) hypothetical protein 0.0806 0.2314 0.3588
Schistosoma mansoni lipoxygenase 0.0086 0.0161 0.0409
Loa Loa (eye worm) glutaminase 0.0286 0.0759 0.1177
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0031 0.1037
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0116 0.0249 0.0512
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1002 0.2899 0.8273
Chlamydia trachomatis transglycolase/transpeptidase 0.1695 0.4974 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0311 0.0834 0.1886
Trypanosoma brucei unspecified product 0.0036 0.0011 0.0352
Onchocerca volvulus 0.0974 0.2817 0.4278
Mycobacterium leprae PROBABLE HYDROLASE 0.1186 0.3452 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0246 0.064 0.122
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0031 0.1037
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.0163 0.0146
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0133 0.0302 0.0285
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0241 0.0623 0.0607
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.0163 0.0253
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.0272 0.0256
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0067 0.0102 0.0242
Brugia malayi Disintegrin family protein 0.0038 0.0017 0.0026
Treponema pallidum penicillin-binding protein (pbp-1) 0.1695 0.4974 1
Echinococcus multilocularis dna polymerase kappa 0.0043 0.0031 0.0014

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 416 uM Cytotoxic concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1995896
CC50 (functional) = 416 uM Cytotoxic concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1995896
CC50 (functional) = 427 uM Cytotoxic concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1995896
CC50 (functional) = 450 uM Cytotoxic concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1995896
EC50 (binding) = 5.38 mol/g Binding affinity to Human immunodeficiency virus 1 reverse transcriptase ChEMBL. No reference
IC50 (binding) = 3.32 uM Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase ChEMBL. 8667357
IC50 (binding) = 3.32 uM Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase ChEMBL. 8667357
IC50 (functional) = 4 uM Effective concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1. ChEMBL. 1995896
IC50 (functional) = 9.8 uM Ability of the compound to block replication of HIV-1 virus in mock infected MT-4 cells ChEMBL. 1956037
IC50 (functional) = 9.8 uM Ability of the compound to block replication of HIV-1 virus in mock infected MT-4 cells ChEMBL. 1956037
IC50 (functional) = 12.5 uM Effective concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1. ChEMBL. 1995896
IC50 (functional) = 22 uM Effective concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1. ChEMBL. 1995896
Selectivity index (functional) = 20 Selectivity index measured as the ratio of CC50/IC50 values. ChEMBL. 1995896
Selectivity index (functional) = 33 Selectivity index measured as the ratio of CC50/IC50 values. ChEMBL. 1995896
Selectivity index (functional) = 105 Selectivity index measured as the ratio of CC50/IC50 values. ChEMBL. 1995896

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1956037

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.

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