Detailed information for compound 308070

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 235.797 | Formula: C10H20ClN2S-
  • H donors: 0 H acceptors: 1 LogP: 3.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CSCCCCCN(CC)CC.[Cl-]
  • InChi: 1S/C10H20N2S.ClH/c1-3-12(4-2)8-6-5-7-9-13-10-11;/h3-9H2,1-2H3;1H/p-1
  • InChiKey: IKQIMFVIVPHRJG-UHFFFAOYSA-M  


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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0654 0.1115
Plasmodium falciparum phd finger protein, putative 0.0028 0.0258 0.0707
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.4751 1
Entamoeba histolytica hypothetical protein 0.0039 0.0467 0.3173
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.009 0.1503 0.3083
Echinococcus granulosus tar DNA binding protein 0.0063 0.0955 0.0905
Onchocerca volvulus 0.023 0.4325 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.095 0.1906
Echinococcus multilocularis musashi 0.0029 0.0271 0.0217
Brugia malayi acetyltransferase, GNAT family protein 0.0306 0.5863 1
Schistosoma mansoni hypothetical protein 0.0104 0.1776 0.173
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.279 0.4419
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0055 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0147 0.2656 0.2615
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.3189 0.6673
Brugia malayi Pre-SET motif family protein 0.0202 0.3762 0.6417
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0378 0.0324
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.016 0.2922 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0063 0.095 0.1621
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0055 0.0094
Giardia lamblia PHD finger protein 15 0.0028 0.0258 0.1563
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.016 0.2922 0.4633
Entamoeba histolytica hypothetical protein 0.0039 0.0467 0.3173
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1123 0.3461
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0251 0.4751 0.8104
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0271 0.0217
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0654 0.1115
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.2656 0.2615
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0609 0.0895
Plasmodium falciparum dihydroorotate dehydrogenase 0.016 0.2922 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0258 0.0204
Schistosoma mansoni hypothetical protein 0.0048 0.0654 0.0602
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0271 0.0463
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.1123 0.1726
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.1557 0.151
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0258 0.0204
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0378 0.0324
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.4751 1
Leishmania major mitochondrial DNA polymerase beta 0.0325 0.6244 1
Trichomonas vaginalis set domain proteins, putative 0.023 0.4325 0.9092
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.016 0.2922 0.4633
Entamoeba histolytica hypothetical protein 0.0039 0.0467 0.3173
Schistosoma mansoni hypothetical protein 0.0028 0.0258 0.0204
Schistosoma mansoni dihydroorotate dehydrogenase 0.016 0.2922 0.2883
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.1123 0.1074
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0378 0.0324
Echinococcus multilocularis geminin 0.0511 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.279 0.4419
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.025 0.0196
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1123 0.3461
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.301 0.6766
Echinococcus multilocularis GPCR, family 2 0.0048 0.0654 0.0602
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0866 0.1476
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.1557 0.151
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.016 0.2922 0.4985
Loa Loa (eye worm) hypothetical protein 0.0028 0.0258 0.044
Echinococcus multilocularis lamin dm0 0.0029 0.0271 0.0217
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.016 0.2922 0.4985
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0481 0.0429
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0955 0.1629
Plasmodium vivax histone acetyltransferase GCN5, putative 0.009 0.1503 0.505
Schistosoma mansoni hypothetical protein 0.0048 0.0654 0.0602
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0609 0.0895
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0063 0.095 0.6903
Brugia malayi jmjC domain containing protein 0.0093 0.1557 0.2655
Brugia malayi TAR-binding protein 0.0063 0.0955 0.1629
Echinococcus multilocularis lamin 0.0029 0.0271 0.0217
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.095 0.1906
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0055 0.0094
Loa Loa (eye worm) hypothetical protein 0.0151 0.2743 0.4678
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0271 0.0217
Entamoeba histolytica acetyltransferase, GNAT family 0.0083 0.1352 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0378 0.0645
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0063 0.095 0.09
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0258 0.044
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.016 0.2922 0.4633
Loa Loa (eye worm) acetyltransferase 0.0306 0.5863 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.1123 0.1074
Loa Loa (eye worm) hypothetical protein 0.0167 0.3062 0.5223
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0467 0.0414
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0955 0.0905
Schistosoma mansoni hypothetical protein 0.0039 0.0467 0.0414
Schistosoma mansoni lamin 0.0029 0.0271 0.0217
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0654 0.0602
Echinococcus granulosus intermediate filament protein 0.0029 0.0271 0.0217
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1123 0.3461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0147 0.2656 0.2615
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.016 0.2922 0.9292
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.009 0.1503 0.505
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.1776 0.3029
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1123 0.1074
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.2656 0.2615
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.016 0.2922 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0325 0.6244 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.016 0.2922 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0306 0.5863 0.584
Schistosoma mansoni jumonji domain containing protein 0.0074 0.1172 0.1123
Onchocerca volvulus 0.0029 0.0271 0.0034
Brugia malayi jmjC domain containing protein 0.0034 0.0378 0.0645
Schistosoma mansoni lamin 0.0029 0.0271 0.0217
Onchocerca volvulus 0.0029 0.0271 0.0033
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.4751 1
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0271 0.0463
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0271 0.0217
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0467 0.0414
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0147 0.2656 0.453
Onchocerca volvulus 0.0029 0.0271 0.0033
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0654 0.1115
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0271 0.0217
Schistosoma mansoni hypothetical protein 0.0511 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0147 0.2656 0.2615
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.016 0.2922 0.4633
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0955 0.0905
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.1123 0.3461
Trichomonas vaginalis bromodomain-containing protein, putative 0.009 0.1503 0.3083
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0955 0.0905
Echinococcus multilocularis muscleblind protein 1 0.0167 0.3062 0.3024
Echinococcus granulosus histone acetyltransferase KAT2B 0.0298 0.569 0.5666
Brugia malayi Bromodomain containing protein 0.0036 0.0409 0.0698
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0258 0.0707
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.4751 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.6244 1
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0258 0.0204
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.095 0.1906
Echinococcus multilocularis muscleblind protein 0.0167 0.3062 0.3024
Toxoplasma gondii hypothetical protein 0.0052 0.0745 0.2404
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0955 0.0905
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0609 0.0895
Loa Loa (eye worm) hypothetical protein 0.0049 0.0666 0.1135
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0811 0.1221
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.279 0.4419
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.009 0.1503 0.505
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.2743 0.4678
Echinococcus granulosus histone acetyltransferase KAT2B 0.009 0.1503 0.1456
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0378 0.0324
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0063 0.095 0.09
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1123 0.1074
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.1123 0.3725
Echinococcus granulosus muscleblind protein 0.0167 0.3062 0.3024
Loa Loa (eye worm) hypothetical protein 0.0029 0.0271 0.0463
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0467 0.0414
Echinococcus granulosus peregrin 0.0036 0.0409 0.0356
Plasmodium vivax SET domain protein, putative 0.0029 0.0271 0.0754
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0271 0.0217
Loa Loa (eye worm) hypothetical protein 0.0104 0.1776 0.3029
Echinococcus multilocularis peregrin 0.0036 0.0409 0.0356
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0063 0.095 0.09
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0306 0.5863 0.584
Mycobacterium tuberculosis Conserved hypothetical protein 0.0171 0.3141 1
Brugia malayi hypothetical protein 0.0039 0.0467 0.0796
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.3762 0.6417
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.3189 0.6673
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0258 0.0707
Schistosoma mansoni intermediate filament proteins 0.0029 0.0271 0.0217
Echinococcus granulosus GPCR family 2 0.0048 0.0654 0.0602
Giardia lamblia Histone acetyltransferase GCN5 0.0083 0.1352 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0147 0.2656 0.2615
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.6244 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0258 0.0707
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.016 0.2922 0.9292
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.016 0.2922 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.4751 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0481 0.0429
Loa Loa (eye worm) hypothetical protein 0.0029 0.0271 0.0463
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0654 0.0602
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0955 0.1629
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0271 0.0463
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0063 0.095 0.1906
Leishmania major dihydroorotate dehydrogenase 0.016 0.2922 0.4633
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0063 0.095 0.09
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0654 0.0602
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0251 0.4751 0.8104
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0063 0.095 0.1446
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0955 0.0905
Schistosoma mansoni hypothetical protein 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0261 0.0445
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.4751 1
Brugia malayi intermediate filament protein 0.0029 0.0271 0.0463
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.095 0.1906
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0955 0.1629
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.301 0.6292
Echinococcus granulosus lamin dm0 0.0029 0.0271 0.0217
Schistosoma mansoni hypothetical protein 0.0048 0.0654 0.0602
Entamoeba histolytica hypothetical protein 0.0039 0.0467 0.3173
Loa Loa (eye worm) hypothetical protein 0.0167 0.3062 0.5223
Brugia malayi Pre-SET motif family protein 0.0029 0.0271 0.0463
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0609 0.0895
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0955 0.0905
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0271 0.0217
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.095 0.1906
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.2743 0.4678
Brugia malayi PHD-finger family protein 0.0028 0.0258 0.044
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0147 0.2656 0.453
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.2743 0.4678
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0654 0.0602
Loa Loa (eye worm) hypothetical protein 0.0048 0.0654 0.1115
Schistosoma mansoni hypothetical protein 0.0048 0.0654 0.0602
Echinococcus granulosus lamin 0.0029 0.0271 0.0217
Loa Loa (eye worm) RNA binding protein 0.0063 0.0955 0.1629
Mycobacterium ulcerans hypothetical protein 0.0171 0.3141 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0271 0.0217
Plasmodium falciparum histone acetyltransferase GCN5 0.0083 0.1352 0.4522
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0147 0.2656 0.2615
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0271 0.0754
Brugia malayi Muscleblind-like protein 0.0167 0.3062 0.5223
Brugia malayi RNA binding protein 0.0063 0.0955 0.1629

Activities

Activity type Activity value Assay description Source Reference
Co (functional) = 15 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Co (functional) = 15.13 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Co (functional) = 15.92 g dl-1 Affinity towards oxygen by hemoglobin after modification by compound ChEMBL. 12620071
Csat (functional) = 20.38 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071
Csat (functional) = 20.4 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071
Csat (functional) = 21.13 g dl-1 Inhibition of sickle hemoglobin aggregation using standard saturation solubility (CSAT) assay ChEMBL. 12620071
Csat/Co (functional) = 1.33 Ratio of compound modified hemoglobin aggregation over affinity towards oxygen ChEMBL. 12620071
Csat/Co (functional) = 1.35 Ratio of compound modified hemoglobin aggregation over affinity towards oxygen ChEMBL. 12620071
Csat/Co (functional) = 1.36 Ratio of compound modified hemoglobin aggregation over affinity towards oxygen 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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