Detailed information for compound 505184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.963 | Formula: C26H18ClFN4O3S
  • H donors: 1 H acceptors: 5 LogP: 4.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ncccc1c1ccc(c(c1)F)N1CCC(C1=O)NS(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
  • InChi: 1S/C26H18ClFN4O3S/c27-19-6-3-17-13-20(7-4-16(17)12-19)36(34,35)31-23-9-11-32(26(23)33)25-8-5-18(14-22(25)28)21-2-1-10-30-24(21)15-29/h1-8,10,12-14,23,31H,9,11H2
  • InChiKey: PEINEPXBFLVFAH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X Starlite/ChEMBL References

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
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3539 0.3539
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0136 0.0191
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Loa Loa (eye worm) hypothetical protein 0.0021 0.0311 0.0436
Echinococcus multilocularis mitogen activated protein kinase 0.0106 0.2785 0.2785
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0106 0.2785 1
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0153 0.419 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0215 0.0215
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1592 0.1592
Schistosoma mansoni intermediate filament proteins 0.0029 0.053 0.053
Echinococcus multilocularis laminin 0.0016 0.0156 0.0156
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.2785 0.2785
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.0156 0.0219
Echinococcus granulosus Tolloid protein 1 0.0016 0.0156 0.0156
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.3539 0.4964
Echinococcus multilocularis muscleblind protein 0.015 0.408 0.408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Schistosoma mansoni hypothetical protein 0.0351 1 1
Mycobacterium tuberculosis Probable thioredoxin reductase TrxB2 (TRXR) (TR) 0.0153 0.419 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0106 0.2785 0.3906
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0219
Trichomonas vaginalis dihydrolipoamide dehydrogenase, putative 0.0153 0.419 1
Echinococcus granulosus laminin 0.0016 0.0156 0.0156
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0156 0.0219
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0153 0.419 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.053 0.0744
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.1592 0.1592
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0215 0.0301
Echinococcus multilocularis musashi 0.0029 0.053 0.053
Echinococcus granulosus lamin 0.0029 0.053 0.053
Echinococcus granulosus muscleblind protein 0.015 0.408 0.408
Entamoeba histolytica hypothetical protein 0.0025 0.0413 0.05
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Brugia malayi Muscleblind-like protein 0.015 0.408 0.5723
Schistosoma mansoni lamin 0.0029 0.053 0.053
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0018 0.0215 0.0215
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0136 0.0191
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Echinococcus granulosus mitogen activated protein kinase 0.0106 0.2785 0.2785
Entamoeba histolytica thioredoxin reductase, putative 0.0153 0.419 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0106 0.2785 0.2785
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.3539 0.4964
Toxoplasma gondii FATC domain-containing protein 0.0025 0.0413 0.1433
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2785 0.6632
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.0216 0.0004
Brugia malayi MAP kinase sur-1 0.0106 0.2785 0.3906
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0018 0.0215 0.0715
Schistosoma mansoni hypothetical protein 0.0351 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.408 0.5723
Schistosoma mansoni thyroid hormone receptor 0.0146 0.3959 0.3959
Onchocerca volvulus Arrow homolog 0.0016 0.0156 0.2943
Treponema pallidum thioredoxin reductase (trxB) 0.0153 0.419 0.5
Echinococcus multilocularis muscleblind protein 1 0.015 0.408 0.408
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0215 0.0215
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1592 0.1592
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0025 0.0413 0.058
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.1592 0.1592
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Brugia malayi Fibulin-1 precursor 0.0016 0.0156 0.0219
Brugia malayi RNA binding protein 0.0131 0.3539 0.4964
Trypanosoma brucei protein kinase, putative 0.0106 0.2785 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0106 0.2785 1
Wolbachia endosymbiont of Brugia malayi thioredoxin reductase 0.0153 0.419 0.5
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.0156 0.0219
Loa Loa (eye worm) hypothetical protein 0.0013 0.0076 0.0107
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0153 0.419 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0135 0.3641 0.3641
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.0156 0.0219
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0018 0.0215 0.0215
Loa Loa (eye worm) hypothetical protein 0.0011 0.0017 0.0024
Brugia malayi intermediate filament protein 0.0029 0.053 0.0744
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0215 0.0301
Loa Loa (eye worm) TAR-binding protein 0.0131 0.3539 0.4964
Brugia malayi follicle stimulating hormone receptor 0.0253 0.7129 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.1592 0.569
Echinococcus multilocularis thyroid hormone receptor alpha 0.0146 0.3959 0.3959
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0106 0.2785 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Loa Loa (eye worm) hypothetical protein 0.0014 0.0091 0.0128
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2785 0.6632
Chlamydia trachomatis thioredoxin reductase 0.0153 0.419 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0219
Giardia lamblia Kinase, CMGC MAPK 0.0106 0.2785 0.6465
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0018 0.0215 0.0715
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0025 0.0413 0.1433
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0253 0.7129 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0106 0.2785 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3539 0.3539
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0156 0.0219
Echinococcus multilocularis fibrillin 1 0.0016 0.0156 0.0156
Brugia malayi TAR-binding protein 0.0131 0.3539 0.4964
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0219
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0018 0.0215 0.0715
Onchocerca volvulus 0.0029 0.053 1
Schistosoma mansoni egf-like domain protein 0.0016 0.0156 0.0156
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Echinococcus granulosus tar DNA binding protein 0.0131 0.3539 0.3539
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0135 0.3641 0.3641
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0091 0.0091
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.053 0.0744
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0106 0.2785 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0018 0.0215 0.0215
Loa Loa (eye worm) hypothetical protein 0.0029 0.053 0.0744
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.1592 0.5358
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0153 0.419 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0106 0.2785 0.2785
Echinococcus granulosus intermediate filament protein 0.0029 0.053 0.053
Schistosoma mansoni lamin 0.0029 0.053 0.053
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0311 0.0375
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0106 0.2785 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.0216 0.0004
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Echinococcus multilocularis serine protein kinase ATM 0.0025 0.0413 0.0413
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0018 0.0215 0.0215
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0106 0.2785 1
Echinococcus multilocularis tar DNA binding protein 0.0131 0.3539 0.3539
Echinococcus granulosus serine protein kinase ATM 0.0025 0.0413 0.0413
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Loa Loa (eye worm) hypothetical protein 0.015 0.408 0.5723
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3539 0.3539
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0106 0.2785 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0076 0.0107
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2785 0.6632
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.0156 0.0503
Echinococcus multilocularis lamin 0.0029 0.053 0.053
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.0156 0.0503
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0018 0.0215 0.0715
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0219
Giardia lamblia Thioredoxin reductase 0.0153 0.419 1
Mycobacterium ulcerans thioredoxin reductase TrxB2 0.0153 0.419 1
Schistosoma mansoni thyroid hormone receptor 0.0146 0.3959 0.3959
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0413 0.0951
Echinococcus granulosus lamin dm0 0.0029 0.053 0.053
Loa Loa (eye worm) intermediate filament protein 0.0029 0.053 0.0744
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3539 0.3539
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Toxoplasma gondii target of rapamycin (TOR), putative 0.0018 0.0215 0.0715
Echinococcus multilocularis lamin dm0 0.0029 0.053 0.053
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Echinococcus multilocularis Tolloid protein 1 0.0016 0.0156 0.0156
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0018 0.0215 0.0715
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0016 0.0156 0.0219
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2785 0.6632
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0215 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0025 0.0413 0.0774
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0016 0.0156 0.0156
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0025 0.0413 0.0413
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0215 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0215 0.0474
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3539 0.3539
Loa Loa (eye worm) hypothetical protein 0.0028 0.0515 0.0722
Loa Loa (eye worm) RNA binding protein 0.0131 0.3539 0.4964
Onchocerca volvulus 0.0029 0.053 1
Schistosoma mansoni hypothetical protein 0.0135 0.3641 0.3641
Echinococcus multilocularis geminin 0.0351 1 1
Mycobacterium leprae THIOREDOXIN TRXC (TRX) (MPT46) 0.0153 0.419 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 64.3 uM Anticoagulant activity in human plasma assessed as drug level causing 1.5 times prolongation of prothrombin time ChEMBL. 18054228
Ki (binding) = 0.7 nM Inhibition of human F10a by fluorescence assay ChEMBL. 18054228
Ki (binding) = 0.7 nM Inhibition of human F10a by fluorescence assay ChEMBL. 18054228

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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