Detailed information for compound 1423769

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.437 | Formula: C23H21FN4O2
  • H donors: 2 H acceptors: 4 LogP: 3.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1Cc1c(C)nc2n(c1O)ncc2C(=O)NCCc1ccccc1
  • InChi: 1S/C23H21FN4O2/c1-15-18(13-17-9-5-6-10-20(17)24)23(30)28-21(27-15)19(14-26-28)22(29)25-12-11-16-7-3-2-4-8-16/h2-10,14,30H,11-13H2,1H3,(H,25,29)
  • InChiKey: SIOQLJRXMAZBTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau 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 multilocularis 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 granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau 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
Echinococcus granulosus 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
Loa Loa (eye worm) latrophilin receptor protein 2 0.0219 0.2057 0.2518
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2545 0.2545
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0614 0.716 1
Trichomonas vaginalis glutaminase, putative 0.027 0.2715 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0692 0.8168 1
Schistosoma mansoni hypothetical protein 0.0095 0.0451 0.0451
Brugia malayi Latrophilin receptor protein 2 0.0219 0.2057 0.1488
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0219 0.2057 0.1682
Schistosoma mansoni glutaminase 0.027 0.2715 0.2715
Brugia malayi RNA binding protein 0.0257 0.2545 0.2169
Brugia malayi glutaminase DH11.1 0.027 0.2715 0.2404
Loa Loa (eye worm) TAR-binding protein 0.0257 0.2545 0.3116
Brugia malayi hypothetical protein 0.0211 0.1955 0.1346
Leishmania major hypothetical protein, conserved 0.0211 0.1955 0.5
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2545 0.2545
Loa Loa (eye worm) glutaminase 0.027 0.2715 0.3323
Schistosoma mansoni hypothetical protein 0.0219 0.2057 0.2057
Schistosoma mansoni hypothetical protein 0.0219 0.2057 0.2057
Brugia malayi N-terminal motif family protein 0.0614 0.716 0.8596
Trypanosoma brucei PAB1-binding protein , putative 0.0211 0.1955 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0219 0.2057 0.1682
Loa Loa (eye worm) hypothetical protein 0.0219 0.2057 0.2518
Echinococcus granulosus GPCR family 2 0.0219 0.2057 0.1682
Brugia malayi TAR-binding protein 0.0257 0.2545 0.2169
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2545 0.2545
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0692 0.8168 1
Echinococcus granulosus tar DNA binding protein 0.0257 0.2545 0.2193
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Schistosoma mansoni hypothetical protein 0.0473 0.5339 0.5339
Mycobacterium ulcerans glutaminase 0.027 0.2715 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0473 0.5339 0.606
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0219 0.2057 0.1488
Loa Loa (eye worm) hypothetical protein 0.0692 0.8168 1
Plasmodium vivax ataxin-2 like protein, putative 0.0211 0.1955 0.5
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2545 0.2545
Trypanosoma cruzi PAB1-binding protein , putative 0.0211 0.1955 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0219 0.2057 0.1682
Echinococcus multilocularis GPCR, family 2 0.0219 0.2057 0.1682
Echinococcus granulosus tumor protein p63 0.0408 0.4502 0.4243
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2545 0.2545
Schistosoma mansoni hypothetical protein 0.0219 0.2057 0.2057
Schistosoma mansoni hypothetical protein 0.0219 0.2057 0.2057
Loa Loa (eye worm) hypothetical protein 0.0614 0.716 0.8766
Loa Loa (eye worm) RNA binding protein 0.0257 0.2545 0.3116
Trypanosoma cruzi PAB1-binding protein , putative 0.0211 0.1955 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.4502 0.4243
Loa Loa (eye worm) glutaminase 2 0.027 0.2715 0.3323
Plasmodium falciparum ataxin-2 like protein, putative 0.0211 0.1955 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0257 0.2545 0.2169
Plasmodium falciparum ataxin-2 like protein, putative 0.0211 0.1955 0.5
Loa Loa (eye worm) hypothetical protein 0.0473 0.5339 0.6537
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.1955 0.2393
Brugia malayi Calcitonin receptor-like protein seb-1 0.0692 0.8168 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0219 0.2057 0.1682
Toxoplasma gondii LsmAD domain-containing protein 0.0211 0.1955 0.5
Echinococcus multilocularis tar DNA binding protein 0.0257 0.2545 0.2193
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0257 0.2545 0.3116

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 10 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 31.6228 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) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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