Detailed information for compound 1411049

Basic information

Technical information
  • TDR Targets ID: 1411049
  • Name: N-[(3-chlorophenyl)methyl]-4-(2-methyl-2,3-di hydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
  • MW: 388.911 | Formula: C20H21ClN2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCC(=O)N1CC(C)Sc2c1cccc2)NCc1cccc(c1)Cl
  • InChi: 1S/C20H21ClN2O2S/c1-14-13-23(17-7-2-3-8-18(17)26-14)20(25)10-9-19(24)22-12-15-5-4-6-16(21)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,24)
  • InChiKey: CRAGGCKGELVSGV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(3-chlorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-butanamide
  • N-(3-chlorobenzyl)-4-keto-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)butyramide
  • NCGC00113485-01
  • C795-1089

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AUR protein kinase 0.0063 0.0562 0.0834
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0238 0.5354 0.7946
Trichomonas vaginalis CMGC family protein kinase 0.0289 0.6739 1
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0311 0.0173
Echinococcus multilocularis casein kinase I alpha 0.0238 0.5354 0.5254
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0496 0.0436
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1572 0.21
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0238 0.5354 0.7946
Onchocerca volvulus 0.0108 0.1792 0.2091
Trypanosoma cruzi casein kinase, putative 0.0238 0.5354 1
Schistosoma mansoni protein kinase 0.0063 0.0562 0.0537
Brugia malayi cyclin-dependent kinase 9 0.0052 0.0269 0.0088
Entamoeba histolytica cyclin, putative 0.0072 0.0821 0.1185
Loa Loa (eye worm) AUR protein kinase 0.0063 0.0562 0.0834
Onchocerca volvulus 0.023 0.5123 0.7417
Echinococcus granulosus cyclin dependent kinase 9 0.0059 0.0477 0.0271
Echinococcus multilocularis cyclin dependent kinase 9 0.0059 0.0477 0.0271
Schistosoma mansoni serine/threonine protein kinase 0.0238 0.5354 0.7879
Entamoeba histolytica serine/threonine protein kinase, putative 0.01 0.1572 0.2645
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0063 0.0562 0.0682
Trypanosoma cruzi CYC2-like cyclin, putative 0.0072 0.0821 0.1185
Trichomonas vaginalis cyclins, putative 0.0072 0.0821 0.0952
Loa Loa (eye worm) CDC7 protein kinase 0.0289 0.6739 1
Toxoplasma gondii casein kinase I 0.0238 0.5354 1
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0311 0.0173
Schistosoma mansoni serine/threonine protein kinase 0.0289 0.6739 1
Brugia malayi Protein kinase domain containing protein 0.0289 0.6739 1
Echinococcus granulosus protein kinase shaggy 0.0108 0.1792 0.1614
Trichomonas vaginalis CMGC family protein kinase 0.0289 0.6739 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0269 0.0088
Schistosoma mansoni cyclin B 0.0072 0.0821 0.0934
Entamoeba histolytica protein kinase, putative 0.0063 0.0562 0.0682
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0483 0.0417
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.1792 0.3072
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0052 0.0269 0.04
Echinococcus granulosus casein kinase I delta 0.0238 0.5354 0.5254
Giardia lamblia Kinase, PLK 0.01 0.1572 0.2084
Onchocerca volvulus 0.0289 0.6739 1
Schistosoma mansoni protein kinase 0.0238 0.5354 0.7879
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0238 0.5354 1
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.1572 0.2645
Trichomonas vaginalis CK1 family protein kinase 0.0238 0.5354 0.7884
Trichomonas vaginalis CMGC family protein kinase 0.0289 0.6739 1
Echinococcus multilocularis casein kinase I delta 0.0238 0.5354 0.5254
Trypanosoma cruzi casein kinase, putative 0.0238 0.5354 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1572 0.21
Trichomonas vaginalis cyclin A, putative 0.0072 0.0821 0.0952
Giardia lamblia Kinase, CMGC GSK 0.0108 0.1792 0.2421
Trypanosoma cruzi casein kinase, putative 0.0238 0.5354 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1572 0.21
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0108 0.1792 0.3072
Giardia lamblia G2/mitotic-specific cyclin B 0.0072 0.0821 0.0934
Brugia malayi Cyclin, N-terminal domain containing protein 0.0072 0.0821 0.0934
Echinococcus granulosus casein kinase I alpha 0.0238 0.5354 0.5254
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0212 0.0021
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1572 0.21
Trichomonas vaginalis cyclins, putative 0.0072 0.0821 0.0952
Trichomonas vaginalis cyclin B, putative 0.0072 0.0821 0.0952
Entamoeba histolytica casein kinase, putative 0.0238 0.5354 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0108 0.1792 0.1614
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0108 0.1792 0.2421
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0072 0.0821 0.1185
Loa Loa (eye worm) hypothetical protein 0.006 0.0483 0.0717
Toxoplasma gondii aurora kinase 0.0063 0.0562 0.0682
Echinococcus granulosus cyclin B 0.0072 0.0821 0.0622
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0108 0.1792 0.1614
Giardia lamblia Kinase, CMGC GSK 0.0108 0.1792 0.2421
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.1792 0.3072
Loa Loa (eye worm) casein kinase 0.0182 0.383 0.5683
Brugia malayi serine/threonine-protein kinase 6 0.0063 0.0562 0.0537
Trypanosoma cruzi aurora B kinase, putative 0.0063 0.0562 0.0682
Echinococcus multilocularis CDC7 cell division cycle 7 0.0289 0.6739 0.6668
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0496 0.0436
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.005 0.0212 0.0314
Loa Loa (eye worm) AUR protein kinase 0.0063 0.0562 0.0834
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.1792 0.2436
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0496 0.0737
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Trichomonas vaginalis CK1 family protein kinase 0.0238 0.5354 0.7884
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0108 0.1792 0.2659
Trichomonas vaginalis CK1 family protein kinase 0.0238 0.5354 0.7884
Echinococcus granulosus casein kinase I alpha 0.0238 0.5354 0.5254
Echinococcus granulosus casein kinase I alpha 0.0238 0.5354 0.5254
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0562 0.0557
Entamoeba histolytica protein kinase, putative 0.0108 0.1792 0.3072
Plasmodium falciparum casein kinase 1 0.0238 0.5354 1
Echinococcus multilocularis casein kinase i 0.0238 0.5354 0.5254
Plasmodium falciparum glycogen synthase kinase 3 0.0108 0.1792 0.3072
Entamoeba histolytica casein kinase 1, putative 0.0238 0.5354 1
Echinococcus granulosus cyclin dependent kinase 9 0.0052 0.0269 0.0059
Entamoeba histolytica protein kinase domain containing protein 0.0063 0.0562 0.0682
Plasmodium vivax casein kinase 1, putative 0.0238 0.5354 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0821 0.1218
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.178 0.2418
Entamoeba histolytica cell division protein kinase 2, putative 0.0057 0.0419 0.0404
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.01 0.1572 0.2333
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0063 0.0562 0.0358
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0108 0.1792 0.3072
Leishmania major casein kinase, putative 0.0238 0.5354 1
Trypanosoma brucei aurora B kinase 0.0063 0.0562 0.0682
Trypanosoma cruzi casein kinase, putative 0.0238 0.5354 1
Entamoeba histolytica protein kinase , putative 0.0063 0.0562 0.0682
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1572 0.21
Echinococcus multilocularis aurora kinase A 0.0063 0.0562 0.0358
Trichomonas vaginalis cyclins, putative 0.0072 0.0821 0.0952
Brugia malayi intracellular kinase 0.0108 0.1792 0.2421
Echinococcus granulosus casein kinase I gamma 0.0191 0.4061 0.3933
Echinococcus multilocularis casein kinase I alpha 0.0238 0.5354 0.5254
Brugia malayi casein kinase 1, delta 0.0238 0.5354 0.7879
Onchocerca volvulus 0.0072 0.0821 0.0539
Loa Loa (eye worm) hypothetical protein 0.0072 0.0821 0.1218
Onchocerca volvulus 0.0289 0.6739 1
Loa Loa (eye worm) protein kinase domain-containing protein 0.0191 0.4061 0.6027
Leishmania major protein kinase, putative 0.0063 0.0562 0.0682
Trypanosoma cruzi casein kinase, delta isoform, putative 0.023 0.5123 0.9549
Trypanosoma cruzi cyclin, putative 0.0072 0.0821 0.1185
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0063 0.0562 0.0682
Echinococcus multilocularis casein kinase I alpha 0.0238 0.5354 0.5254
Trichomonas vaginalis cyclin B, putative 0.0072 0.0821 0.0952
Onchocerca volvulus 0.0238 0.5354 0.7787
Echinococcus multilocularis cyclin dependent kinase 9 0.0052 0.0269 0.0059
Plasmodium falciparum serine/threonine protein kinase, putative 0.0063 0.0562 0.0682
Brugia malayi Protein kinase domain containing protein 0.0191 0.4061 0.5898
Schistosoma mansoni kinase 0.0052 0.0269 0.0088
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0108 0.1792 0.3072
Echinococcus multilocularis protein kinase shaggy 0.0108 0.1792 0.1614
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0063 0.0562 0.0358
Brugia malayi serine/threonine protein kinase 6 0.0063 0.0562 0.0537
Trypanosoma brucei protein kinase, putative 0.0108 0.1792 0.3072
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0562 0.0557
Trichomonas vaginalis cyclin B, putative 0.0072 0.0821 0.0952
Schistosoma mansoni serine/threonine protein kinase 0.01 0.1572 0.2084
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0212 0.0021
Loa Loa (eye worm) hypothetical protein 0.006 0.0496 0.0737
Trypanosoma cruzi casein kinase, putative 0.0238 0.5354 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0108 0.1792 0.3072
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.005 0.0212 0.0314
Entamoeba histolytica protein kinase, putative 0.0063 0.0562 0.0682
Schistosoma mansoni serine/threonine protein kinase 0.0191 0.4061 0.5898
Trichomonas vaginalis cyclin B, putative 0.0072 0.0821 0.0952
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0562 0.0557
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.005 0.0212 0.0314
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.1572 0.2645
Onchocerca volvulus Serine\/threonine kinase homolog 0.01 0.1572 0.174
Giardia lamblia Kinase, CDC7 0.0289 0.6739 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.01 0.1572 0.139
Trichomonas vaginalis CMGC family protein kinase 0.0108 0.1792 0.2436
Echinococcus granulosus casein kinase i 0.0238 0.5354 0.5254
Trypanosoma cruzi cyclin 6, putative 0.0072 0.0821 0.1185
Brugia malayi casein kinase I 0.0238 0.5354 0.7879
Brugia malayi serine/threonine-protein kinase plk-2 0.01 0.1572 0.2084
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0238 0.5354 0.7946
Echinococcus granulosus serine:threonine protein kinase PLK1 0.01 0.1572 0.139
Echinococcus granulosus aurora kinase A 0.0063 0.0562 0.0358
Echinococcus multilocularis casein kinase I delta 0.0238 0.5354 0.5254
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0562 0.0537
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0212 0.0021
Entamoeba histolytica protein kinase domain containing protein 0.0052 0.0269 0.0112
Trypanosoma brucei casein kinase I, isoform 2 0.0238 0.5354 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1572 0.21
Brugia malayi Cyclin, N-terminal domain containing protein 0.0072 0.0821 0.0934
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.01 0.1572 0.2645
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0063 0.0562 0.0682
Trypanosoma brucei mitotic cyclin 6 0.0072 0.0821 0.1185
Echinococcus multilocularis cyclin B 0.0072 0.0821 0.0622
Giardia lamblia Kinase, CK1 Casein kinase 0.0238 0.5354 0.7879
Trichomonas vaginalis AGC family protein kinase 0.0063 0.0562 0.0557
Echinococcus multilocularis casein kinase I gamma 0.0191 0.4061 0.3933
Trypanosoma brucei polo-like protein kinase 0.01 0.1572 0.2645
Schistosoma mansoni kinase 0.0055 0.0344 0.0203
Echinococcus granulosus casein kinase I delta 0.0238 0.5354 0.5254
Giardia lamblia Aurora kinase 0.0063 0.0562 0.0537
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0108 0.1792 0.2659
Trypanosoma cruzi cyclin, putative 0.0072 0.0821 0.1185
Brugia malayi serine/threonine kinase 12 0.0063 0.0562 0.0537
Echinococcus granulosus CDC7 cell division cycle 7 0.0289 0.6739 0.6668
Trichomonas vaginalis cyclins, putative 0.0072 0.0821 0.0952
Leishmania major cyclin 0.0072 0.0821 0.1185
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0063 0.0562 0.0682

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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