Detailed information for compound 521961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.058 | Formula: C23H25ClFN5O3S2
  • H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1ccn(n1)c1ccc(c(c1)F)N1CCC(C1=O)NS(=O)(=O)/C=C(/c1ccc(s1)Cl)\C)C
  • InChi: 1S/C23H25ClFN5O3S2/c1-15(21-6-7-22(24)34-21)14-35(32,33)27-19-9-10-29(23(19)31)20-5-4-17(12-18(20)25)30-11-8-16(26-30)13-28(2)3/h4-8,11-12,14,19,27H,9-10,13H2,1-3H3/b15-14+
  • InChiKey: XIEFVSBVWJJLKU-CCEZHUSRSA-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
Brugia malayi AMP-binding enzyme family protein 0.0023 0.3554 0.2173
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0024 0.3995 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.1765 0.1702
Onchocerca volvulus 0.0023 0.3554 0.235
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.1101 0.1505
Brugia malayi eukaryotic initiation factor 4A 0.0024 0.3995 0.2708
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.4411 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.3995 0.4065
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0024 0.3995 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0024 0.3995 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.4411 0.6033
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.3995 0.4065
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.2877 0.3934
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.1765 0.2913
Onchocerca volvulus 0.0042 0.8961 0.9453
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0024 0.3995 1
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.7312 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0024 0.3995 0.5464
Treponema pallidum ATP-dependent RNA helicase 0.0024 0.3995 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0024 0.3995 0.8886
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0024 0.3995 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0024 0.3995 0.5
Mycobacterium ulcerans thioesterase TesA 0.002 0.2877 0.2064
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.7312 1
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.9378 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.3789 0.5182
Loa Loa (eye worm) hypothetical protein 0.0041 0.8555 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0024 0.3995 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.3995 0.5463
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.4411 0.481
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.4411 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.2773 0.3792
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0024 0.3995 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.3995 0.2708
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.3789 0.5182
Mycobacterium ulcerans polyketide synthase 0.0024 0.3995 0.4065
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.7312 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0024 0.3995 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.3995 0.5463
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0019 0.2684 0.172
Loa Loa (eye worm) hypothetical protein 0.0014 0.1046 0.0823
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.3995 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.3995 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.4411 0.481
Echinococcus granulosus eukaryotic initiation factor 4A 0.0024 0.3995 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.2877 0.2064
Leishmania major eukaryotic initiation factor 4a, putative 0.0024 0.3995 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.3995 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.3995 0.5463
Loa Loa (eye worm) hypothetical protein 0.0016 0.1765 0.1702
Mycobacterium ulcerans thioesterase 0.002 0.2877 0.2064
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0024 0.3995 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.4411 0.6033
Loa Loa (eye worm) fatty acid synthase 0.0024 0.3905 0.4318
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.1765 0.1702
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.1765 0.2913
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.7312 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.3995 0.4065
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.3554 0.4861
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.1765 0.1702
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.4411 0.481
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.1639 0.2574
Plasmodium vivax RNA helicase-1, putative 0.0024 0.3995 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.1765 0.1702
Loa Loa (eye worm) hypothetical protein 0.0016 0.1765 0.1702
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0024 0.3995 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.3995 0.4428
Loa Loa (eye worm) hypothetical protein 0.0016 0.1765 0.1702
Mycobacterium ulcerans polyketide synthase 0.0026 0.4411 0.481
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.2062 0.3708
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0024 0.3995 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0024 0.3995 0.293
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.3554 0.3889
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0019 0.2684 0.172
Plasmodium falciparum eukaryotic initiation factor 4A 0.0024 0.3995 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0019 0.2684 0.172
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0024 0.3995 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.4411 0.481
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.4411 0.6033
Leishmania major eukaryotic initiation factor 4a, putative 0.0024 0.3995 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.2106 0.288
Loa Loa (eye worm) hypothetical protein 0.0016 0.1765 0.1702

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 23.5 uM Anticoagulant potency in human plasma assessed as concentration required for 1.5 fold extension of prothombin time ChEMBL. 18053714
Ki (binding) = 14.7 nM Inhibition of factor 10a (unknown origin) ChEMBL. 18053714
Ki (binding) = 14.7 nM Inhibition of factor 10a (unknown origin) ChEMBL. 18053714
Log D = 2.2 Distribution coefficient, log D of the compound ChEMBL. 18053714

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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