Detailed information for compound 324060

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.842 | Formula: C15H18ClN3S
  • H donors: 0 H acceptors: 0 LogP: 4.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1c1nn(/c(=N/C2CCCCC2)/s1)C
  • InChi: 1S/C15H18ClN3S/c1-19-15(17-11-7-3-2-4-8-11)20-14(18-19)12-9-5-6-10-13(12)16/h5-6,9-11H,2-4,7-8H2,1H3/b17-15-
  • InChiKey: SKSNCAHJEOGQOC-ICFOKQHNSA-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 phosphodiesterase 7A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic Get druggable targets OG5_133100 All targets in OG5_133100
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic Get druggable targets OG5_133100 All targets in OG5_133100

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 0.0243 0.0547
Brugia malayi Amino acid permease family protein 0.0049 0.0402 0.0902
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0226 0.4452 0.4452
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.0049 0.0402 0.0902
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0226 0.4452 0.4452
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0226 0.4452 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0226 0.4452 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0031 0 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0226 0.4452 0.4452
Trichomonas vaginalis immunophilin, putative 0.0226 0.4452 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0226 0.4452 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0226 0.4452 1
Schistosoma mansoni immunophilin 0.0195 0.3742 0.8404
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0226 0.4452 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0226 0.4452 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0031 0 0.5
Onchocerca volvulus 0.0031 0 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.4452 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0226 0.4452 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0226 0.4452 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0031 0 0.5
Echinococcus multilocularis fk506 binding protein 0.0226 0.4452 0.4452
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0195 0.3742 0.3742
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0226 0.4452 1
Schistosoma mansoni immunophilin 0.0226 0.4452 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0031 0 0.5
Leishmania major fk506-binding protein 1-like protein 0.0226 0.4452 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0226 0.4452 1
Onchocerca volvulus 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0226 0.4452 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Schistosoma mansoni immunophilin 0.0226 0.4452 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0226 0.4452 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0226 0.4452 1
Loa Loa (eye worm) FKBP5 protein 0.0226 0.4452 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.4452 1
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.0049 0.0402 0.0902
Loa Loa (eye worm) amino acid permease 0.0049 0.0402 0.0902
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0226 0.4452 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0243 0.0547
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0226 0.4452 1
Echinococcus granulosus solute carrier family 12 0.0049 0.0402 0.0402
Echinococcus multilocularis solute carrier family 12 0.0049 0.0402 0.0402
Trichomonas vaginalis fk506-binding protein, putative 0.0226 0.4452 1
Leishmania major peptidylprolyl isomerase-like protein 0.0226 0.4452 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0195 0.3742 0.3742
Loa Loa (eye worm) hypothetical protein 0.0195 0.3742 0.8404
Loa Loa (eye worm) hypothetical protein 0.0042 0.0243 0.0547
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0031 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0226 0.4452 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0402 0.0902
Loa Loa (eye worm) hypothetical protein 0.0042 0.0243 0.0547
Loa Loa (eye worm) hypothetical protein 0.0042 0.0243 0.0547
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0226 0.4452 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0031 0 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0468 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0243 0.0547
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0031 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0226 0.4452 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0243 0.0547

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 1.3 uM Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 40 uM Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 40 uM Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874

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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