Detailed information for compound 53720

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.547 | Formula: C25H24N4O5S
  • H donors: 4 H acceptors: 5 LogP: 2.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C/C(=C(/c1cccc(c1)C(=N)N)\C)/C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
  • InChi: 1S/C25H24N4O5S/c1-15(17-5-4-6-18(13-17)24(26)27)21(14-23(30)31)25(32)29-19-11-9-16(10-12-19)20-7-2-3-8-22(20)35(28,33)34/h2-13H,14H2,1H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/b21-15-
  • InChiKey: DWEIYPKDXPWNKK-QNGOZBTKSA-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
Toxoplasma gondii type I fatty acid synthase, putative 0.0036 0.2515 0.5305
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4337 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0054 0.473 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.1557 0.179
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.473 0.6337
Loa Loa (eye worm) hypothetical protein 0.0086 0.8637 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0051 0.4337 0.581
Schistosoma mansoni egf-like domain protein 0.0016 0.0012 0.5
Loa Loa (eye worm) acyl carrier protein 0.0023 0.0922 0.1054
Onchocerca volvulus 0.0048 0.3922 0.4159
Mycobacterium leprae Probable polyketide synthase Pks1 0.0054 0.473 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4337 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0076 0.7465 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0054 0.473 0.6337
Echinococcus multilocularis Tolloid protein 1 0.0016 0.0012 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0043 0.3283 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0041 0.3102 0.4155
Echinococcus multilocularis fibrillin 1 0.0016 0.0012 0.5
Onchocerca volvulus 0.0089 0.9021 0.9582
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0026 0.121 0.2537
Mycobacterium ulcerans polyketide synthase 0.0054 0.473 0.6337
Echinococcus granulosus Tolloid protein 1 0.0016 0.0012 0.5
Mycobacterium ulcerans thioesterase TesA 0.0043 0.3283 0.4398
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4337 0.581
Mycobacterium ulcerans polyketide synthase 0.0051 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0051 0.4337 0.581
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0016 0.0012 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0054 0.473 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0076 0.7465 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0018 0.0188 0.0251
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0054 0.473 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0048 0.3922 0.4533
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0076 0.7465 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0049 0.4144 0.5551
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0034 0.2195 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0049 0.4144 0.5551
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0051 0.4337 0.581
Echinococcus granulosus laminin 0.0016 0.0012 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0054 0.473 0.6337
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0051 0.4337 0.433
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.473 0.6337
Loa Loa (eye worm) fatty acid synthase 0.005 0.4253 0.4917
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0051 0.4337 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.4337 0.581
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0048 0.3922 0.5254
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0042 0.3185 0.4267
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0021 0.0571 0.0765
Echinococcus multilocularis laminin 0.0016 0.0012 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0034 0.2195 0.2941
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0033 0.2116 0.4459
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0029 0.1609 0.2155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0041 0.3102 0.4155
Onchocerca volvulus Fatty acid synthase homolog 0.0092 0.9413 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.4337 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0054 0.473 0.6337
Mycobacterium ulcerans thioesterase 0.0043 0.3283 0.4398
Brugia malayi AMP-binding enzyme family protein 0.0048 0.3922 0.3914
Mycobacterium tuberculosis Probable thioesterase TesA 0.0043 0.3283 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0037 0.2556 0.3424
Mycobacterium leprae Polyketide synthase Pks13 0.0076 0.7465 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0034 0.2195 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0041 0.3102 0.4155

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 234 nM Inhibitory activity against factor Xa ChEMBL. 12031331
IC50 (binding) = 234 nM Inhibitory activity against factor Xa ChEMBL. 12031331

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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