Detailed information for compound 833705

Basic information

Technical information
  • TDR Targets ID: 833705
  • Name: 2-pyridin-4-yl-4-thiophen-2-yl-8-(trifluorome thoxy)-1H-1,3,5-benzotriazepine
  • MW: 388.366 | Formula: C18H11F3N4OS
  • H donors: 1 H acceptors: 3 LogP: 4.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1ccc2c(c1)N=C(N=C(N2)c1cccs1)c1ccncc1)(F)F
  • InChi: 1S/C18H11F3N4OS/c19-18(20,21)26-12-3-4-13-14(10-12)24-16(11-5-7-22-8-6-11)25-17(23-13)15-2-1-9-27-15/h1-10H,(H,23,24,25)
  • InChiKey: ULJBBHVFBPOBIG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-pyridyl)-4-(2-thienyl)-8-(trifluoromethoxy)-1H-1,3,5-benzotriazepine
  • D165-0289
  • NCGC00116737-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 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
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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 multilocularis ATP binding cassette sub family B 0.0097 0.0429 0.0374
Trichomonas vaginalis abcb9, putative 0.0098 0.0441 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0441 0.0932
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0098 0.0441 0.0388
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0098 0.0441 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0098 0.0441 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0098 0.0441 0.5
Trichomonas vaginalis abcb9, putative 0.0098 0.0441 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0098 0.0441 0.0932
Trichomonas vaginalis ABC transporter, putative 0.0098 0.0441 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0429 0.0906
Trichomonas vaginalis ABC transporter, putative 0.0098 0.0441 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0098 0.0441 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0098 0.0441 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0098 0.0441 0.0388
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0098 0.0441 1
Trichomonas vaginalis ABC transporter, putative 0.0098 0.0441 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Trichomonas vaginalis taga, putative 0.0098 0.0441 1
Echinococcus granulosus tumor protein p63 0.0408 0.3976 0.4438
Loa Loa (eye worm) hypothetical protein 0.0098 0.0441 0.0932
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.048 0.48 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.3976 0.4438
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0097 0.0429 0.0374
Echinococcus granulosus multidrug resistance protein 1 0.0098 0.0441 0.0388
Schistosoma mansoni cathepsin D (A01 family) 0.014 0.0912 0.1033
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0124 0.0735 0.0684
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0098 0.0441 0.0388
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8831 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0252 0.2194 0.2484
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0098 0.0441 0.0388
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Schistosoma mansoni smdr2 0.0098 0.0441 0.0499
Schistosoma mansoni cathepsin D (A01 family) 0.014 0.0912 0.1033
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0098 0.0441 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0098 0.0441 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0098 0.0441 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0474 0.4732 0.5305
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.048 0.48 0.5
Onchocerca volvulus 0.0098 0.0441 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0098 0.0441 0.0388
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0098 0.0441 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0474 0.4732 0.5305
Echinococcus multilocularis multidrug resistance protein 1 0.0098 0.0441 0.0388
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Schistosoma mansoni multidrug resistance protein 0.0098 0.0441 0.0499
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.048 0.48 0.5
Schistosoma mansoni peptidylglycine monooxygenase 0.0252 0.2194 0.2484
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.048 0.48 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0098 0.0441 0.0388
Trichomonas vaginalis ABC transporter, putative 0.0098 0.0441 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0098 0.0441 0.0388
Loa Loa (eye worm) multidrug resistance protein 3 0.0098 0.0441 0.0932
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8831 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Echinococcus granulosus multidrug resistance protein 1 0.0098 0.0441 0.0388
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0098 0.0441 0.0388
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0098 0.0441 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0474 0.4732 0.5359
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0098 0.0441 0.0388
Schistosoma mansoni multidrug resistance protein 0.0098 0.0441 0.0499
Loa Loa (eye worm) hypothetical protein 0.0474 0.4732 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0098 0.0441 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0098 0.0441 1
Echinococcus multilocularis multidrug resistance protein 1 0.0098 0.0441 0.0388
Trichomonas vaginalis abcb9, putative 0.0098 0.0441 1
Schistosoma mansoni multidrug resistance protein 0.0098 0.0441 0.0499
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0098 0.0441 0.0388
Plasmodium vivax multidrug resistance protein 1, putative 0.0098 0.0441 0.5
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.048 0.48 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0252 0.2194 0.4084
Loa Loa (eye worm) hypothetical protein 0.0252 0.2194 0.4636
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0474 0.4732 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8831 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0128 0.0777 0.0784
Plasmodium falciparum multidrug resistance protein 1 0.0098 0.0441 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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 (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (binding) = 35.4813 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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