Detailed information for compound 446151

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.008 | Formula: C25H25ClN4O4S
  • H donors: 2 H acceptors: 4 LogP: 3.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(s1)C(=O)N[C@@H]1C[C@H](C[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O)C(=O)N(C)C
  • InChi: 1S/C25H25ClN4O4S/c1-29(2)25(34)16-13-18(19(14-16)28-24(33)20-10-11-21(26)35-20)27-23(32)15-6-8-17(9-7-15)30-12-4-3-5-22(30)31/h3-12,16,18-19H,13-14H2,1-2H3,(H,27,32)(H,28,33)/t16-,18-,19+/m0/s1
  • InChiKey: CXSZYFUKGRZKGC-YTQUADARSA-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 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
Loa Loa (eye worm) hypothetical protein 0.0042 0.4357 0.4709
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0199 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3186 0.4188
Echinococcus multilocularis zinc finger protein 0.0019 0.0333 0.0188
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0199 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.3194 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0518 0.0559
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.3194 0.4199
Schistosoma mansoni hypothetical protein 0.002 0.0518 0.0411
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0199 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0199 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.3194 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0199 0.5
Schistosoma mansoni bromodomain containing protein 0.0063 0.7956 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.3611 0.3902
Echinococcus granulosus zinc finger protein 0.0019 0.0333 0.0188
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0199 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0851 0.0914
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0851 0.0914
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3186 0.4188
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0199 0.0215
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.4024 0.4348
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.7332 1
Entamoeba histolytica hypothetical protein 0.0036 0.3194 1
Loa Loa (eye worm) hypothetical protein 0.007 0.9254 1
Brugia malayi Bromodomain containing protein 0.0038 0.3599 0.3469
Toxoplasma gondii exonuclease III APE 0.0019 0.0199 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.7332 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0851 0.084
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0199 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0199 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.3194 0.4199
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0199 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0199 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.3194 0.3861
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0199 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.3194 1
Schistosoma mansoni zinc finger protein 0.0019 0.0333 0.0173
Schistosoma mansoni hypothetical protein 0.0036 0.3194 0.3861
Brugia malayi hypothetical protein 0.0036 0.3194 0.3056
Brugia malayi PHD-finger family protein 0.0025 0.1264 0.1086

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 6.5 uM Anticoagulant potency in human plasma assessed as concentration required to double prothrombin time ChEMBL. 17643988
Ki (binding) = 2.1 nM Inhibition of human factor 10a ChEMBL. 17643988
Ki (binding) = 2.1 nM Inhibition of human factor 10a ChEMBL. 17643988

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.