Detailed information for compound 454120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.908 | Formula: C19H22ClFN2S
  • H donors: 0 H acceptors: 0 LogP: 5.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)CCCSc1ccc(cc1)Cl
  • InChi: 1S/C19H22ClFN2S/c20-16-2-8-19(9-3-16)24-15-1-10-22-11-13-23(14-12-22)18-6-4-17(21)5-7-18/h2-9H,1,10-15H2
  • InChiKey: IVUJVGPROFACMG-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
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0015 0.0023 0.0107
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0085 0.0401
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0059 0.0124
Brugia malayi hypothetical protein 0.0015 0.0023 0.0107
Loa Loa (eye worm) hypothetical protein 0.001 0 0.0001
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0015 0.0023 0.0041
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0062 0.0226 0.0412
Schistosoma mansoni serine/threonine protein kinase 0.0015 0.0023 0.0048
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Echinococcus multilocularis ribonuclease H1 0.0178 0.0723 0.1322
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0034 0.0164
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.0034 0.0061
Brugia malayi Dihydrofolate reductase 0.0465 0.1958 0.9295
Schistosoma mansoni hypothetical protein 0.0015 0.0023 0.0048
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Brugia malayi dihydrofolate reductase family protein 0.0465 0.1958 0.9295
Onchocerca volvulus 0.0022 0.0053 0.0253
Brugia malayi hypothetical protein 0.0015 0.0023 0.0107
Echinococcus multilocularis transient receptor potential cation channel 0.032 0.1335 0.2443
Brugia malayi hypothetical protein 0.0499 0.2107 1
Brugia malayi hypothetical protein 0.011 0.0432 0.2049
Trypanosoma cruzi ribonuclease H1, putative 0.0178 0.0723 0.3595
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0024 0.0059 0.0521
Brugia malayi Cytochrome P450 family protein 0.0018 0.0034 0.0164
Echinococcus multilocularis Protein lozenge 0.0063 0.0227 0.0416
Echinococcus multilocularis dihydrofolate reductase 0.0465 0.1958 0.3582
Schistosoma mansoni hypothetical protein 0.1114 0.4752 1
Mycobacterium ulcerans thymidylate synthase 0.0232 0.0954 0.4781
Loa Loa (eye worm) dihydrofolate reductase 0.0465 0.1958 0.9295
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0252 0.0461
Trypanosoma brucei ingi protein (ORF1) 0.0193 0.0788 0.0767
Loa Loa (eye worm) CYP4Cod1 0.0018 0.0034 0.0164
Trichomonas vaginalis ribonuclease H1, putative 0.0178 0.0723 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0317 0.1321 0.2779
Brugia malayi reverse transcriptase 0.0015 0.0023 0.0107
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0252 0.0531
Brugia malayi Zinc knuckle family protein 0.0015 0.0023 0.0107
Schistosoma mansoni inositol transporter 0.0038 0.0122 0.0256
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0178 0.0723 0.5
Onchocerca volvulus 0.0232 0.0954 0.4529
Trypanosoma brucei hypothetical protein, conserved 0.0193 0.0788 0.0767
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0741 0.3146 0.662
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0252 0.1011
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0468 0.197 1
Onchocerca volvulus 0.0015 0.0023 0.0107
Leishmania major T-complex protein 1, beta subunit, putative 0.0024 0.0059 0.0127
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0059 0.0124
Loa Loa (eye worm) hypothetical protein 0.0499 0.2107 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0038 0.0122 0.0327
Echinococcus granulosus RNA directed DNA polymerase 0.0015 0.0023 0.0041
Brugia malayi Cytochrome P450 family protein 0.0029 0.0085 0.0401
Schistosoma mansoni rab6-interacting 0.0022 0.0053 0.0112
Onchocerca volvulus 0.0499 0.2107 1
Echinococcus granulosus kinesin family 1 0.128 0.5468 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.079 0.3357 0.6141
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0042
Trypanosoma cruzi ribonuclease H1, putative 0.0178 0.0723 0.3595
Echinococcus multilocularis thymidylate synthase 0.0232 0.0954 0.1745
Echinococcus multilocularis solute carrier family 5 0.0038 0.0122 0.0223
Loa Loa (eye worm) T-complex protein 1 0.0024 0.0059 0.0281
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0024 0.0059 0.0108
Plasmodium vivax kinesin-5 0.0166 0.0673 0.3235
Mycobacterium tuberculosis Hypothetical protein 0.011 0.0432 0.2114
Giardia lamblia TCP-1 chaperonin subunit beta 0.0024 0.0059 0.0521
Brugia malayi Cytochrome P450 family protein 0.0018 0.0034 0.0164
Echinococcus granulosus sodium:myo inositol cotransporter 0.0038 0.0122 0.0223
Echinococcus granulosus geminin 0.0165 0.0668 0.1222
Brugia malayi reverse transcriptase 0.0015 0.0023 0.0107
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0015 0.0023 0.0041
Trypanosoma brucei ingi protein (ORF1) 0.0193 0.0788 0.0767
Echinococcus granulosus ankyrin repeat protein 0.0317 0.1321 0.2415
Loa Loa (eye worm) hypothetical protein 0.0038 0.0122 0.0578
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0252 0.1125
Schistosoma mansoni high-affinity choline transporter 0.0038 0.0122 0.0256
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0232 0.0954 0.2008
Brugia malayi Kinesin motor domain containing protein 0.0166 0.0673 0.3196
Schistosoma mansoni dihydrofolate reductase 0.0465 0.1958 0.4121
Loa Loa (eye worm) hypothetical protein 0.0022 0.0053 0.0253
Chlamydia trachomatis dihydrofolate reductase 0.0465 0.1958 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0193 0.0788 0.0767
Schistosoma mansoni phosphoglucomutase 0.0178 0.0723 0.1521
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.0053 0.0097
Echinococcus multilocularis kinesin family 1 0.128 0.5468 1
Giardia lamblia Ribonuclease H 0.0178 0.0723 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0465 0.1958 1
Schistosoma mansoni kinesin eg-5 0.0166 0.0673 0.1417
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Echinococcus granulosus ribonuclease H1 0.0178 0.0723 0.1322
Brugia malayi Doublecortin family protein 0.0022 0.0053 0.0253
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0465 0.1958 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0166 0.0673 0.3214
Treponema pallidum ribonuclease H (rnhA) 0.0178 0.0723 0.5
Plasmodium falciparum kinesin-5 0.0166 0.0673 0.3235
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Brugia malayi RNase H family protein 0.0178 0.0723 0.3431
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0059 0.0281
Giardia lamblia Kinesin-5 0.0166 0.0673 0.9295
Brugia malayi hypothetical protein 0.0022 0.0053 0.0253
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.0053 0.0097
Onchocerca volvulus 0.0015 0.0023 0.0108
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0024 0.0059 0.0187
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0024 0.0059 0.003
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0741 0.3146 0.662
Trypanosoma brucei ribonuclease H1 0.0178 0.0723 0.0702
Loa Loa (eye worm) kinesin-like protein KLP2 0.0166 0.0673 0.3196
Schistosoma mansoni phosphoglucomutase 0.0178 0.0723 0.1521
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0015 0.0023 0.0041
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0015 0.0023 0.0041
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0232 0.0954 0.4813
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.0053 0.0097
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0252 0.0461
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.0053 0.0097
Echinococcus multilocularis high affinity choline transporter 1 0.0038 0.0122 0.0223
Brugia malayi reverse transcriptase 0.0015 0.0023 0.0107
Toxoplasma gondii ribonuclease HI protein 0.0178 0.0723 0.3472
Schistosoma mansoni lipoxygenase 0.0022 0.0053 0.0112
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0468 0.197 1
Echinococcus granulosus sodium:glucose cotransporter 0.0038 0.0122 0.0223
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0042
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0038 0.0122 0.0223
Schistosoma mansoni hypothetical protein 0.0666 0.2827 0.5949
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0252 0.1186
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0038 0.0122 0.0223
Loa Loa (eye worm) runx1 0.0063 0.0227 0.1079
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0034 0.0164
Echinococcus granulosus Polycystic kidney disease protein 0.0022 0.0053 0.0097
Loa Loa (eye worm) doublecortin family protein 0.0022 0.0053 0.0253
Schistosoma mansoni hypothetical protein 0.0165 0.0668 0.1406
Schistosoma mansoni protein kinase 0.0015 0.0023 0.0048
Loa Loa (eye worm) thymidylate synthase 0.0232 0.0954 0.4529
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0432 0.5844
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0038 0.0122 0.0223
Echinococcus multilocularis Polycystic kidney disease protein 0.0022 0.0053 0.0097
Entamoeba histolytica kinesin, putative 0.0166 0.0673 1
Echinococcus multilocularis RUN 0.0022 0.0053 0.0097
Trichomonas vaginalis chaperonin, putative 0.0024 0.0059 0.0521
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.0034 0.0061
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Brugia malayi thymidylate synthase 0.0232 0.0954 0.4529
Schistosoma mansoni lozenge 0.0063 0.0227 0.0478
Schistosoma mansoni hypothetical protein 0.0015 0.0023 0.0048
Brugia malayi Sodium:solute symporter family protein 0.0038 0.0122 0.0578
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Echinococcus granulosus transient receptor potential cation channel 0.032 0.1334 0.2441
Loa Loa (eye worm) hypothetical protein 0.0038 0.0122 0.0578
Brugia malayi RNase H family protein 0.0178 0.0723 0.3431
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0468 0.197 0.1952
Onchocerca volvulus 0.0022 0.0053 0.0253
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Echinococcus multilocularis geminin 0.0165 0.0668 0.1222
Schistosoma mansoni hypothetical protein 0.0022 0.0053 0.0112
Onchocerca volvulus Ribonuclease H1 homolog 0.0178 0.0723 0.3431
Brugia malayi RNase H family protein 0.0178 0.0723 0.3431
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Echinococcus granulosus KRAB A domain containing protein 0.0015 0.0023 0.0041
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0252 0.1132
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0252 0.0531
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0062 0.0226 0.0412
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0468 0.197 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0468 0.197 1
Echinococcus granulosus solute carrier family 5 0.0038 0.0122 0.0223
Echinococcus granulosus dihydrofolate reductase 0.0465 0.1958 0.3582
Echinococcus granulosus sodium:glucose cotransporter 2 0.0038 0.0122 0.0223
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0059 0.0124
Echinococcus multilocularis ankyrin repeat protein 0.0317 0.1321 0.2415
Echinococcus granulosus high affinity choline transporter 1 0.0038 0.0122 0.0223
Echinococcus multilocularis RNA directed DNA polymerase 0.0015 0.0023 0.0041
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Brugia malayi hypothetical protein 0.0015 0.0023 0.0107
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Schistosoma mansoni polycystin 1-related 0.0022 0.0053 0.0112
Schistosoma mansoni phosphoglucomutase 0.0178 0.0723 0.1521
Schistosoma mansoni hypothetical protein 0.0165 0.0668 0.1406
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0107
Onchocerca volvulus 0.0038 0.0122 0.0578
Schistosoma mansoni loxhd1 0.0022 0.0053 0.0112
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Schistosoma mansoni scy1(yeast) protein kinase-like 0.0015 0.0023 0.0048
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0252 0.1132
Leishmania major ribonuclease H1, putative 0.0178 0.0723 0.3555
Brugia malayi hypothetical protein 0.0015 0.0023 0.0107
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.011 0.0432 0.2101
Trypanosoma brucei cytochrome P450, putative 0.0018 0.0034 0.0012
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0465 0.1958 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0053 0.0253
Schistosoma mansoni rab6-interacting 0.0022 0.0053 0.0112
Plasmodium falciparum T-complex protein 1 subunit beta 0.0024 0.0059 0.003
Echinococcus granulosus RUN 0.0022 0.0053 0.0097
Echinococcus granulosus thymidylate synthase 0.0232 0.0954 0.1745
Brugia malayi GH02984p 0.0038 0.0122 0.0578
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0059 0.0281
Loa Loa (eye worm) hypothetical protein 0.0499 0.2107 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0038 0.0122 0.0223
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0024 0.0059 0.0037
Brugia malayi hypothetical protein 0.0022 0.0053 0.0253
Schistosoma mansoni sodium/solute symporter 0.0038 0.0122 0.0256
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0015 0.0023 0.0042
Brugia malayi Zinc knuckle family protein 0.0015 0.0023 0.0107
Trypanosoma brucei unspecified product 0.0193 0.0788 0.0767
Schistosoma mansoni lipoxygenase 0.0062 0.0226 0.0475
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0015 0.0023 0.0041
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0468 0.197 1
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0024 0.0059 0.0108
Brugia malayi Pao retrotransposon peptidase family protein 0.0015 0.0023 0.0108
Schistosoma mansoni inositol transporter 0.0038 0.0122 0.0256
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0252 0.1132

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 42.31 % Hypotensive activity in anaesthetized cat assessed as blood pressure fall at 2 umol/kg, iv ChEMBL. 17234413

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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