Detailed information for compound 24610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.491 | Formula: C22H20FN5OS
  • H donors: 1 H acceptors: 2 LogP: 4.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1)C(=O)Nc1ccc(s1)C(=N)N(C)C)c1cc2ccccc2cc1F
  • InChi: 1S/C22H20FN5OS/c1-13-10-18(22(29)25-20-9-8-19(30-20)21(24)27(2)3)28(26-13)17-12-15-7-5-4-6-14(15)11-16(17)23/h4-12,24H,1-3H3,(H,25,29)
  • InChiKey: NQJIMQBBJVOKTL-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0425 0.1522 1
Trichomonas vaginalis conserved hypothetical protein 0.0178 0.0522 0.343
Echinococcus multilocularis para nitrobenzyl esterase 0.0425 0.1522 0.1522
Trichomonas vaginalis conserved hypothetical protein 0.0129 0.0321 0.2106
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Plasmodium falciparum GAF domain-related protein, putative 0.0129 0.0321 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0522 0.0522
Mycobacterium leprae conserved hypothetical protein 0.0129 0.0321 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0178 0.0522 0.0522
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0178 0.0522 0.0522
Echinococcus granulosus para nitrobenzyl esterase 0.0425 0.1522 0.1522
Echinococcus multilocularis acetylcholinesterase 0.2516 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1585 0.6225 0.6225
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0178 0.0522 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Echinococcus granulosus carboxylesterase 5A 0.2516 1 1
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Loa Loa (eye worm) carboxylesterase 0.0425 0.1522 0.1522
Loa Loa (eye worm) acetylcholinesterase 1 0.2516 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0425 0.1522 0.1522
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0425 0.1522 0.1522
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Echinococcus multilocularis carboxylesterase 5A 0.2516 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0425 0.1522 0.1522
Loa Loa (eye worm) hypothetical protein 0.1535 0.6023 0.6023
Schistosoma mansoni gliotactin 0.0425 0.1522 0.1522
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0425 0.1522 0.1522
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0178 0.0522 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Toxoplasma gondii hypothetical protein 0.0129 0.0321 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1585 0.6225 0.6225
Mycobacterium tuberculosis Carboxylesterase LipT 0.0425 0.1522 1
Brugia malayi Carboxylesterase family protein 0.0425 0.1522 0.1522
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0178 0.0522 0.0522
Echinococcus granulosus BC026374 protein S09 family 0.0425 0.1522 0.1522
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0178 0.0522 0.343
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.005 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0425 0.1522 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Brugia malayi Carboxylesterase family protein 0.0425 0.1522 0.1522
Brugia malayi Carboxylesterase family protein 0.2516 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Echinococcus granulosus acetylcholinesterase 0.2516 1 1
Onchocerca volvulus 0.0425 0.1522 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Loa Loa (eye worm) carboxylesterase 0.0425 0.1522 0.1522
Brugia malayi Carboxylesterase family protein 0.0425 0.1522 0.1522
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1585 0.6225 0.6225
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0178 0.0522 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Schistosoma mansoni acetylcholinesterase 0.0425 0.1522 0.1522
Trichomonas vaginalis conserved hypothetical protein 0.0129 0.0321 0.2106
Giardia lamblia hypothetical protein 0.005 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0425 0.1522 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0178 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.1407 0.5501 0.5501
Echinococcus granulosus neuroligin 0.0425 0.1522 0.1522
Trichomonas vaginalis conserved hypothetical protein 0.0129 0.0321 0.2106
Schistosoma mansoni BC026374 protein (S09 family) 0.0425 0.1522 0.1522
Brugia malayi hypothetical protein 0.0425 0.1522 0.1522
Onchocerca volvulus 0.0425 0.1522 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0178 0.0522 0.0522
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Loa Loa (eye worm) hypothetical protein 0.2516 1 1
Giardia lamblia Hypothetical protein 0.005 0 0.5
Toxoplasma gondii hypothetical protein 0.0129 0.0321 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2516 1 1
Echinococcus granulosus acetylcholinesterase 0.2516 1 1
Onchocerca volvulus 0.0425 0.1522 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0178 0.0522 0.343
Echinococcus multilocularis BC026374 protein (S09 family) 0.0425 0.1522 0.1522
Onchocerca volvulus 0.0425 0.1522 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Loa Loa (eye worm) hypothetical protein 0.2516 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Loa Loa (eye worm) hypothetical protein 0.0425 0.1522 0.1522
Schistosoma mansoni neuroligin 3 (S09 family) 0.0425 0.1522 0.1522
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0178 0.0522 0.0522
Plasmodium vivax hypothetical protein, conserved 0.0129 0.0321 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Toxoplasma gondii GAF domain-containing protein 0.0129 0.0321 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Brugia malayi Carboxylesterase family protein 0.0425 0.1522 0.1522
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Loa Loa (eye worm) carboxylesterase 0.2516 1 1
Onchocerca volvulus 0.0425 0.1522 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0178 0.0522 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0178 0.0522 0.343
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Toxoplasma gondii hypothetical protein 0.0129 0.0321 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Echinococcus multilocularis neuroligin 0.0425 0.1522 0.1522
Trichomonas vaginalis spcc417.12 protein, putative 0.0425 0.1522 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343
Echinococcus multilocularis acetylcholinesterase 0.2516 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0425 0.1522 1
Trichomonas vaginalis conserved hypothetical protein 0.0129 0.0321 0.2106
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0425 0.1522 0.1522
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0178 0.0522 0.343

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 511 nM In vitro inhibitory activity against human coagulation factor X ChEMBL. 14980671
IC50 (binding) = 511 nM In vitro inhibitory activity against human coagulation factor X ChEMBL. 14980671

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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