Detailed information for compound 151682

Basic information

Technical information
  • TDR Targets ID: 151682
  • Name: 2-[3-(1,2-benzothiazol-3-ylmethyl)-2,4-dioxo- 5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxy phenyl)-N-propan-2-ylacetamide
  • MW: 604.718 | Formula: C35H32N4O4S
  • H donors: 0 H acceptors: 4 LogP: 6.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)N(C(=O)CN1C(=O)C(Cc2nsc3c2cccc3)C(=O)N(c2c1cccc2)c1ccccc1)C(C)C
  • InChi: 1S/C35H32N4O4S/c1-23(2)38(25-17-19-26(43-3)20-18-25)33(40)22-37-30-14-8-9-15-31(30)39(24-11-5-4-6-12-24)35(42)28(34(37)41)21-29-27-13-7-10-16-32(27)44-36-29/h4-20,23,28H,21-22H2,1-3H3
  • InChiKey: LGJAEASIZHAJDZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(1,2-benzothiazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-isopropyl-N-(4-methoxyphenyl)acetamide
  • 2-[3-(1,2-benzothiazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-yl-ethanamide
  • 2-[3-(1,2-benzothiazol-3-ylmethyl)-2,4-diketo-5-phenyl-1,5-benzodiazepin-1-yl]-N-isopropyl-N-(4-methoxyphenyl)acetamide

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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0075 0.0191 0.1499
Plasmodium falciparum eukaryotic initiation factor 4A 0.0047 0.0097 0.009
Echinococcus granulosus histone lysine methyltransferase setb 0.0048 0.0101 0.2068
Trypanosoma cruzi histone deacetylase 1, putative 0.0075 0.0191 0.0465
Onchocerca volvulus Pyruvate kinase homolog 0.0024 0.0017 0.0082
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0047 0.0097 0.2102
Echinococcus multilocularis histone deacetylase 6 0.0058 0.0133 0.2886
Trypanosoma brucei histone deacetylase, putative 0.0058 0.0133 0.031
Loa Loa (eye worm) hypothetical protein 0.0028 0.0032 0.0233
Loa Loa (eye worm) histone deacetylase 11 0.003 0.0039 0.0298
Schistosoma mansoni 6-phosphofructokinase 0.0077 0.0197 0.4174
Schistosoma mansoni histone deacetylase 4 5 0.0058 0.0133 0.2781
Leishmania major ATP-dependent phosphofructokinase 0.0077 0.0197 0.0478
Trypanosoma cruzi Peptide deformylase 2, putative 0.1136 0.3777 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0047 0.0097 0.0731
Echinococcus granulosus pyruvate kinase 0.0024 0.0017 0.0221
Plasmodium vivax histone deacetylase 2, putative 0.0058 0.0133 0.0127
Trichomonas vaginalis phosphofructokinase, putative 0.0077 0.0197 0.1541
Trypanosoma cruzi histone deacetylase, putative 0.003 0.0039 0.0058
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0021 0.0007 0.0001
Loa Loa (eye worm) hypothetical protein 0.0075 0.0191 0.1724
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0047 0.0097 0.1985
Echinococcus granulosus jumonji domain containing protein 0.0029 0.0034 0.0599
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0191 0.1499
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0047 0.0097 0.4891
Brugia malayi 6-phosphofructokinase 0.0077 0.0197 0.1772
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0075 0.0191 0.1499
Loa Loa (eye worm) hypothetical protein 0.0047 0.0097 0.0843
Echinococcus multilocularis histone deacetylase 6 0.0058 0.0133 0.2886
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0191 0.1499
Giardia lamblia Histone deacetylase 0.0075 0.0191 1
Schistosoma mansoni pyruvate kinase 0.0024 0.0017 0.0221
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0077 0.0197 0.0478
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0021 0.0007 0.0027
Trichomonas vaginalis set domain proteins, putative 0.0384 0.1236 1
Echinococcus granulosus histone deacetylase 7 0.0058 0.0133 0.2781
Loa Loa (eye worm) pyruvate kinase 0.0024 0.0017 0.0094
Plasmodium vivax 6-phosphofructokinase, putative 0.0021 0.0007 0.0001
Plasmodium falciparum histone deacetylase 2 0.0058 0.0133 0.0127
Mycobacterium ulcerans peptide deformylase 0.2977 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0075 0.0191 0.0185
Echinococcus granulosus lysine specific demethylase 5A 0.0025 0.0021 0.0322
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0047 0.0097 0.1985
Trypanosoma cruzi histone deacetylase, putative 0.0058 0.0133 0.031
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0191 0.1499
Leishmania major histone deacetylase, putative 0.0058 0.0133 0.031
Toxoplasma gondii histone deacetylase HDAC5 0.003 0.0039 0.0032
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0047 0.0097 0.0214
Brugia malayi Histone deacetylase 1 0.0075 0.0191 0.1724
Trichomonas vaginalis pyruvate kinase, putative 0.0024 0.0017 0.0078
Mycobacterium ulcerans 6-phosphofructokinase 0.0077 0.0197 0.018
Echinococcus granulosus eukaryotic initiation factor 4A 0.0047 0.0097 0.1985
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0047 0.0097 0.1985
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0101 0.2068
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0047 0.0095 0.1935
Brugia malayi Histone deacetylase family protein 0.0058 0.0133 0.1181
Loa Loa (eye worm) phosphofructokinase 0.0077 0.0197 0.1772
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0067 0.0165 0.3576
Echinococcus multilocularis peregrin 0.0021 0.0007 0.0146
Toxoplasma gondii histone deacetylase HDAC3 0.0075 0.0191 0.0185
Leishmania major hypothetical protein, conserved 0.015 0.0445 0.1139
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0191 0.1499
Plasmodium vivax histone deacetylase, putative 0.003 0.0039 0.0032
Plasmodium vivax RNA helicase-1, putative 0.0047 0.0097 0.009
Schistosoma mansoni histone deacetylase 4 5 0.0058 0.0133 0.2781
Echinococcus multilocularis pyruvate kinase 0.0024 0.0017 0.0363
Schistosoma mansoni pyruvate kinase 0.0024 0.0017 0.0221
Trypanosoma brucei Polypeptide deformylase 1 0.1136 0.3777 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0047 0.0097 0.0731
Plasmodium vivax histone deacetylase, putative 0.0058 0.0133 0.0127
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0048 0.0101 0.2184
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0047 0.0097 0.009
Brugia malayi Pyruvate kinase, muscle isozyme 0.0024 0.0017 0.0094
Loa Loa (eye worm) hypothetical protein 0.0048 0.0101 0.0878
Trypanosoma cruzi Peptide deformylase 2, putative 0.1136 0.3777 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0025 0.0021 0.0322
Trypanosoma brucei histone deacetylase 2 0.003 0.0039 0.0058
Echinococcus granulosus 6 phosphofructokinase 0.0077 0.0197 0.4174
Loa Loa (eye worm) histone deacetylase 0.0058 0.0133 0.1181
Echinococcus multilocularis histone deacetylase 0.0058 0.0133 0.2886
Brugia malayi jmjC domain containing protein 0.0067 0.0165 0.1478
Loa Loa (eye worm) jmjC domain-containing protein 0.0025 0.0021 0.0137
Loa Loa (eye worm) pyruvate kinase 0.0024 0.0017 0.0094
Plasmodium falciparum histone deacetylase 1 0.0075 0.0191 0.0185
Echinococcus multilocularis histone deacetylase 6 0.0064 0.0154 0.3334
Echinococcus granulosus histone deacetylase 0.0058 0.0133 0.2781
Trypanosoma brucei Peptide deformylase 2 0.1136 0.3777 1
Schistosoma mansoni histone deacetylase 0.0075 0.0191 0.4059
Brugia malayi 6-phosphofructokinase 0.0077 0.0197 0.1772
Trypanosoma cruzi histone deacetylase, putative 0.0058 0.0133 0.031
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0021 0.0007 0.0001
Plasmodium falciparum histone deacetylase, putative 0.0058 0.0133 0.0127
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.1136 0.3777 1
Trypanosoma brucei hypothetical protein, conserved 0.015 0.0445 0.1139
Trypanosoma brucei histone deacetylase 4 0.0058 0.0133 0.031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0101 0.2068
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0191 0.1499
Brugia malayi jmjC domain containing protein 0.0025 0.0021 0.0137
Plasmodium falciparum pyruvate kinase 0.0024 0.0017 0.001
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0021 0.0007 0.0001
Treponema pallidum ATP-dependent RNA helicase 0.0047 0.0097 0.009
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0075 0.0191 0.1499
Trypanosoma cruzi histone deacetylase, putative 0.0058 0.0133 0.031
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0047 0.0097 0.0214
Echinococcus multilocularis pyruvate kinase 0.0024 0.0017 0.0363
Plasmodium vivax 6-phosphofructokinase, putative 0.0021 0.0007 0.0001
Toxoplasma gondii pyruvate kinase PyK1 0.0024 0.0017 0.001
Loa Loa (eye worm) hypothetical protein 0.003 0.0039 0.0298
Trypanosoma brucei histone deacetylase 1 0.0075 0.0191 0.0465
Trypanosoma cruzi histone deacetylase, putative 0.003 0.0039 0.0058
Trichomonas vaginalis phosphofructokinase, putative 0.0077 0.0197 0.1541
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0067 0.0165 0.348
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.2977 1 1
Schistosoma mansoni histone deacetylase hda2 0.0064 0.0154 0.3236
Brugia malayi phosphofructokinase 0.0077 0.0197 0.1772
Trypanosoma cruzi hypothetical protein, conserved 0.015 0.0445 0.1139
Entamoeba histolytica phosphofructokinase, putative 0.0077 0.0197 1
Trichomonas vaginalis phosphofructokinase, putative 0.0077 0.0197 0.1541
Plasmodium falciparum peptide deformylase 0.2977 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0077 0.0197 1
Echinococcus granulosus histone deacetylase 6 0.0064 0.0154 0.3236
Brugia malayi Pyruvate kinase, M2 isozyme 0.0024 0.0017 0.0094
Trypanosoma brucei histone deacetylase 3 0.0058 0.0133 0.031
Leishmania major histone deacetylase, putative 0.0075 0.0191 0.0465
Brugia malayi Pre-SET motif family protein 0.0048 0.0101 0.0878
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0047 0.0097 0.2102
Leishmania major polypeptide deformylase-like protein, putative 0.1136 0.3777 1
Toxoplasma gondii histone deacetylase HDAC1 0.0058 0.0133 0.0127
Onchocerca volvulus 0.0384 0.1236 1
Schistosoma mansoni histone deacetylase hda2 0.003 0.0039 0.0703
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.2977 1 1
Plasmodium vivax peptide deformylase, putative 0.2977 1 1
Toxoplasma gondii phosphofructokinase PFKII 0.0021 0.0007 0.0001
Treponema pallidum polypeptide deformylase (def) 0.2977 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0075 0.0191 0.1724
Echinococcus granulosus histone deacetylase 8 0.003 0.0039 0.0703
Toxoplasma gondii 6-phosphofructokinase 0.0021 0.0007 0.0001
Schistosoma mansoni jumonji domain containing protein 0.0054 0.0118 0.2451
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0047 0.0097 0.0214
Onchocerca volvulus Pyruvate kinase homolog 0.0024 0.0017 0.0082
Echinococcus multilocularis jumonji domain containing protein 0.0029 0.0034 0.0736
Onchocerca volvulus 0.0048 0.0101 0.0765
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0048 0.0101 0.2068
Plasmodium vivax pyruvate kinase, putative 0.0024 0.0017 0.001
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0077 0.0197 0.018
Onchocerca volvulus Histone deacetylase 10 homolog 0.003 0.0039 0.026
Toxoplasma gondii histone deacetylase HDAC4 0.003 0.0039 0.0032
Trypanosoma cruzi hypothetical protein, conserved 0.015 0.0445 0.1139
Loa Loa (eye worm) pyruvate kinase 0.0024 0.0017 0.0094
Echinococcus granulosus histone deacetylase 6 0.0058 0.0133 0.2781
Chlamydia trachomatis pyruvate kinase 0.0024 0.0017 0.001
Loa Loa (eye worm) hypothetical protein 0.0024 0.0017 0.0094
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0047 0.0097 0.0735
Giardia lamblia Pyruvate kinase 0.0024 0.0017 0.0543
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.1136 0.3777 1
Echinococcus multilocularis 6 phosphofructokinase 0.0077 0.0197 0.4259
Brugia malayi Pre-SET motif family protein 0.0338 0.1078 1
Schistosoma mansoni histone deacetylase 1 2 3 0.003 0.0039 0.0703
Leishmania major histone deacetylase, putative 0.0058 0.0133 0.031
Loa Loa (eye worm) hypothetical protein 0.0034 0.0052 0.0426
Echinococcus granulosus geminin 0.0155 0.0462 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0077 0.0197 0.0478
Echinococcus multilocularis histone deacetylase 1 0.0075 0.0191 0.4146
Brugia malayi eukaryotic initiation factor 4A 0.0047 0.0097 0.0843
Entamoeba histolytica histone deacetylase, putative 0.0075 0.0191 0.9725
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 0.0464
Toxoplasma gondii hypothetical protein 0.2977 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0077 0.0197 0.1772
Echinococcus multilocularis histone deacetylase 3 0.0075 0.0191 0.4146
Schistosoma mansoni hypothetical protein 0.0155 0.0462 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0047 0.0097 0.0214
Echinococcus multilocularis geminin 0.0155 0.0462 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0077 0.0197 0.019
Echinococcus granulosus histone deacetylase 3 0.0075 0.0191 0.4059
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0077 0.0197 0.018
Schistosoma mansoni histone deacetylase 0.0075 0.0191 0.4059
Schistosoma mansoni hypothetical protein 0.0155 0.0462 1
Brugia malayi histone deacetylase 11 0.003 0.0039 0.0298
Entamoeba histolytica phosphofructokinase, putative 0.0077 0.0197 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0338 0.1078 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0047 0.0097 0.4743
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.0101 0.2068
Plasmodium vivax histone deacetylase 1, putative 0.0075 0.0191 0.0185
Echinococcus granulosus histone deacetylase 1 0.0075 0.0191 0.4059
Trypanosoma cruzi histone deacetylase 1, putative 0.0075 0.0191 0.0465
Echinococcus multilocularis PHD finger protein rhinoceros 0.0021 0.0007 0.0146
Leishmania major histone deacetylase, putative 0.0075 0.0191 0.0465
Leishmania major eukaryotic initiation factor 4a, putative 0.0047 0.0097 0.0214
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0048 0.0101 0.0094
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.2977 1 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0081 0.0692
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0047 0.0097 0.0731
Schistosoma mansoni jumonji/arid domain-containing protein 0.0025 0.0021 0.0322
Echinococcus multilocularis histone deacetylase 7 0.0058 0.0133 0.2886
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0048 0.0101 0.2184
Loa Loa (eye worm) 6-phosphofructokinase 0.0077 0.0197 0.1772
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0191 0.1499
Brugia malayi histone deacetylase 1 (HD1) 0.0075 0.0191 0.1724
Plasmodium vivax SET domain protein, putative 0.0048 0.0101 0.0094
Echinococcus multilocularis histone deacetylase 8 0.003 0.0039 0.0839
Trichomonas vaginalis pyruvate kinase, putative 0.0024 0.0017 0.0078
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0047 0.0097 0.008
Schistosoma mansoni 6-phosphofructokinase 0.0077 0.0197 0.4174
Echinococcus granulosus histone deacetylase 6 0.0058 0.0133 0.2781
Brugia malayi histone deacetylase 3 (HD3) 0.0075 0.0191 0.1724
Echinococcus granulosus pyruvate kinase 0.0024 0.0017 0.0221
Onchocerca volvulus Pyruvate kinase homolog 0.0024 0.0017 0.0082
Loa Loa (eye worm) histone deacetylase 7A 0.0058 0.0133 0.1181
Trichomonas vaginalis phosphofructokinase, putative 0.0077 0.0197 0.1541
Echinococcus multilocularis lysine specific demethylase 5A 0.0025 0.0021 0.0463
Brugia malayi Histone deacetylase family protein 0.0058 0.0133 0.1181
Loa Loa (eye worm) histone deacetylase 3 0.0075 0.0191 0.1724

Activities

Activity type Activity value Assay description Source Reference
Max (functional) = 30 % In vitro functional efficacy relative to CCK-8 in inducing contraction of the isolated guinea pig gallbladder (GPGB) at a 1 microM concentration. ChEMBL. 9276016

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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