Detailed information for compound 1591628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 214.715 | Formula: C9H11ClN2S
  • H donors: 0 H acceptors: 1 LogP: 3.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)SC#N)C.Cl
  • InChi: 1S/C9H10N2S.ClH/c1-11(2)8-3-5-9(6-4-8)12-7-10;/h3-6H,1-2H3;1H
  • InChiKey: DUWNACFQDWDULC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 0.0097 0.0397 0.0545
Trypanosoma cruzi cysteine peptidase, putative 0.0263 0.2138 0.9351
Loa Loa (eye worm) glutaminase 0.033 0.2841 0.3897
Giardia lamblia Telomerase catalytic subunit 0.0277 0.2279 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0103 0.0141
Loa Loa (eye worm) fibroinase 0.0069 0.0103 0.0141
Loa Loa (eye worm) hypothetical protein 0.0069 0.0107 0.0147
Schistosoma mansoni egf-like domain protein 0.0069 0.0107 0.0006
Brugia malayi Cathepsin L-like precursor 0.0069 0.0103 0.0141
Trypanosoma brucei telomerase reverse transcriptase 0.0277 0.2279 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2292 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0147 0.0206
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0141 0.0856 0.1174
Trypanosoma cruzi major cysteine proteinase, putative 0.0207 0.1547 0.6637
Toxoplasma gondii calcium binding egf domain-containing protein 0.0077 0.0189 0.0397
Brugia malayi Cathepsin L-like precursor 0.0069 0.0103 0.0141
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.812 1
Brugia malayi Cathepsin L-like precursor 0.0069 0.0103 0.0141
Schistosoma mansoni twik family of potassium channels-related 0.0754 0.729 0.8965
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0754 0.729 0.7528
Brugia malayi glutaminase DH11.1 0.033 0.2841 0.3897
Brugia malayi Telomerase reverse transcriptase 0.0736 0.7099 0.9738
Loa Loa (eye worm) cysteine protease 0.0069 0.0103 0.0141
Leishmania major cathepsin L-like protease 0.0263 0.2138 0.9351
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0277 0.2279 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.812 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0937 0.1286
Trypanosoma cruzi cruzipain precursor, putative 0.0263 0.2138 0.9351
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0147 0.0056
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0069 0.0103 0.0141
Loa Loa (eye worm) hypothetical protein 0.0709 0.6814 0.9347
Loa Loa (eye worm) hypothetical protein 0.0218 0.1662 0.2279
Leishmania major cathepsin L-like protease 0.0263 0.2138 0.9351
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0147 0.0056
Loa Loa (eye worm) hypothetical protein 0.0754 0.729 1
Brugia malayi Calcium binding EGF domain containing protein 0.0277 0.2283 0.3132
Trypanosoma cruzi cysteine peptidase, putative 0.0263 0.2138 0.9351
Leishmania major cathepsin L-like protease 0.0263 0.2138 0.9351
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0069 0.0107 0.0147
Loa Loa (eye worm) hypothetical protein 0.0079 0.0208 0.0286
Onchocerca volvulus 0.0277 0.2283 0.2203
Entamoeba histolytica cysteine proteinase, putative 0.0069 0.0103 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0069 0.0103 0.5
Mycobacterium ulcerans glutaminase 0.033 0.2841 1
Echinococcus multilocularis laminin 0.0077 0.0189 0.009
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0147 0.0047
Echinococcus granulosus laminin 0.0077 0.0189 0.0108
Brugia malayi Low-density lipoprotein receptor-related protein, putative 0.0071 0.0127 0.0174
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0069 0.0107 0.0006
Plasmodium vivax telomerase reverse transcriptase, putative 0.0277 0.2279 1
Plasmodium falciparum telomerase reverse transcriptase 0.0277 0.2279 1
Brugia malayi Cathepsin L-like precursor 0.0069 0.0103 0.0141
Loa Loa (eye worm) hypothetical protein 0.0182 0.1292 0.1773
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0141 0.0856 0.1174
Brugia malayi Papain family cysteine protease containing protein 0.0069 0.0103 0.0141
Loa Loa (eye worm) hypothetical protein 0.0069 0.0107 0.0147
Loa Loa (eye worm) ctsf protein 0.0069 0.0103 0.0141
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0754 0.729 0.8965
Loa Loa (eye worm) glutaminase 2 0.033 0.2841 0.3897
Schistosoma mansoni glutaminase 0.033 0.2841 0.3416
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0069 0.0103 0.0141
Toxoplasma gondii RNA-directed DNA polymerase 0.0277 0.2279 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.024 0.1899 0.8251
Onchocerca volvulus Arrow homolog 0.0141 0.0856 0.0761
Brugia malayi Fibulin-1 precursor 0.0077 0.0189 0.0259
Brugia malayi Cathepsin L-like precursor 0.0069 0.0103 0.0141
Leishmania major telomerase reverse transcriptase, putative 0.0277 0.2279 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0107 0.0147
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0277 0.2279 1
Loa Loa (eye worm) hypothetical protein 0.0754 0.729 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0077 0.0189 0.0259
Echinococcus multilocularis Tolloid protein 1 0.0069 0.0107 0.0005
Brugia malayi hypothetical protein 0.0182 0.1292 0.1773
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.812 0.8397
Entamoeba histolytica cysteine protease, putative 0.0069 0.0103 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0077 0.0189 0.0397
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.965 1
Trypanosoma cruzi cysteine peptidase, putative 0.0263 0.2138 0.9351
Echinococcus multilocularis fibrillin 1 0.0077 0.0189 0.009
Echinococcus granulosus Tolloid protein 1 0.0069 0.0107 0.0006
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.0754 0.729 1
Loa Loa (eye worm) calcium binding EGF domain-containing protein 0.0277 0.2283 0.3132
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0147 0.0206
Onchocerca volvulus 0.0182 0.1292 0.1202
Brugia malayi Calcium binding EGF domain containing protein 0.0077 0.0189 0.0259
Trichomonas vaginalis glutaminase, putative 0.033 0.2841 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0147 0.0056
Brugia malayi Cathepsin L-like precursor 0.0069 0.0103 0.0141

Activities

Activity type Activity value Assay description Source Reference
Co (functional) = 16.98 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Csat (functional) = 18.22 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071
Modification (binding) = 10 % Percent modification of human Hemoglobin beta (100 uM) after 3h of incubation ChEMBL. 12620071
Modification (binding) = 48 % Percent modification of human Hemoglobin alpha (100 uM) after 3h of incubation ChEMBL. 12620071

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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