Detailed information for compound 261440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.021 | Formula: C23H20ClN5S2
  • H donors: 1 H acceptors: 0 LogP: 6.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)/N=C(/N=c/1\snc(n1c1ccccc1C)Nc1ccccc1C)\S
  • InChi: 1S/C23H20ClN5S2/c1-15-7-3-5-9-19(15)26-21-28-31-23(29(21)20-10-6-4-8-16(20)2)27-22(30)25-18-13-11-17(24)12-14-18/h3-14H,1-2H3,(H,25,30)(H,26,28)/b27-23-
  • InChiKey: BRKWSVOHVNUAQZ-VYIQYICTSA-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 Cell death protein 3 homolog 0.0294 0.0731 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0141 0.0128 0.0401
Loa Loa (eye worm) hypothetical protein 0.0207 0.0388 0.0874
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0265 0.0618 0.2112
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0265 0.0618 0.0353
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0265 0.0618 0.0618
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0787 0.2685 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0487 0.1496 0.1496
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0912 0.3181 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0124 0.006 0.0225
Loa Loa (eye worm) hypothetical protein 0.0265 0.0618 0.1393
Brugia malayi Integrin beta pat-3 precursor 0.0307 0.0784 0.1768
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0912 0.3181 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0141 0.0128 0.0401
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0787 0.2685 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0124 0.006 0.0225
Echinococcus multilocularis apoptotic protease activating factor 1 0.0205 0.0381 0.0381
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0127 0.0072 0.0163
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0787 0.2685 1
Loa Loa (eye worm) hypothetical protein 0.028 0.0678 0.1527
Schistosoma mansoni integrin beta subunit 0.0181 0.0284 0.0893
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0265 0.0618 0.0618
Echinococcus multilocularis integrin beta 2 0.0227 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0207 0.0388 0.0874
Brugia malayi Cell death protein 3 precursor 0.0294 0.0731 0.1647
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0131 0.0088 0.0197
Brugia malayi Angiotensin-converting enzyme family protein 0.1229 0.4436 1
Loa Loa (eye worm) hypothetical protein 0.0487 0.1496 0.3373
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0283 0.0688 0.2382
Echinococcus granulosus nmda type glutamate receptor 0.0131 0.0087 0.0087
Mycobacterium leprae probable zinc metalloprotease 0.028 0.0678 0.2341
Schistosoma mansoni hypothetical protein 0.0205 0.0381 0.1199
Echinococcus granulosus endothelin converting enzyme 1 0.028 0.0678 0.0678
Echinococcus multilocularis endothelin converting enzyme 1 0.028 0.0678 0.0678
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0124 0.006 0.0225
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0912 0.3181 0.7171
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0131 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.028 0.0678 0.1527
Loa Loa (eye worm) hypothetical protein 0.0212 0.0407 0.0918
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0265 0.0618 0.1942
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0912 0.3181 0.7171
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0912 0.3181 1
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0912 0.3181 1
Echinococcus granulosus caspase 2 0.0294 0.0731 0.0731
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0912 0.3181 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0259 0.0592 0.1861
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1229 0.4436 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.0407 0.0918
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0912 0.3181 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0388 0.0874
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0141 0.0128 0.0401
Echinococcus multilocularis nmda type glutamate receptor 0.0131 0.0087 0.0087
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0124 0.006 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0912 0.3181 1
Echinococcus granulosus integrin beta 2 0.0227 0.0469 0.0469
Echinococcus multilocularis caspase 2 0.0294 0.0731 0.0731
Loa Loa (eye worm) hypothetical protein 0.0294 0.0731 0.1647
Loa Loa (eye worm) peptidase family M13 containing protein 0.0207 0.0388 0.0874
Onchocerca volvulus 0.0205 0.0381 0.4301
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0912 0.3181 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0487 0.1496 0.1496
Loa Loa (eye worm) hypothetical protein 0.0205 0.0381 0.086
Mycobacterium ulcerans zinc metalloprotease 0.028 0.0678 0.2341
Brugia malayi hypothetical protein 0.0205 0.0381 0.086
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0259 0.0592 0.1335
Schistosoma mansoni caspase-7 (C14 family) 0.0294 0.0731 0.2297
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0141 0.0128 0.0401
Loa Loa (eye worm) hypothetical protein 0.0259 0.0592 0.1335
Loa Loa (eye worm) hypothetical protein 0.028 0.0678 0.1527
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.2633 1 1
Brugia malayi Peptidase family M13 containing protein 0.028 0.0678 0.1527
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0265 0.0618 0.1393
Loa Loa (eye worm) hypothetical protein 0.0207 0.0388 0.0874
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0265
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0487 0.1496 0.4704
Loa Loa (eye worm) integrin beta-2 0.0307 0.0784 0.1768
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0787 0.2685 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.0205 0.0381 0.0381
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.028 0.0678 0.1527
Loa Loa (eye worm) hypothetical protein 0.0212 0.0407 0.0918
Loa Loa (eye worm) peptidase family M13 containing protein 0.0207 0.0388 0.0874
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0265 0.0618 0.0353
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0912 0.3181 0.3181
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0487 0.1496 0.3373
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.028 0.0678 0.213
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0787 0.2685 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0912 0.3181 0.3181
Loa Loa (eye worm) hypothetical protein 0.0212 0.0407 0.0918
Loa Loa (eye worm) hypothetical protein 0.0212 0.0407 0.0918
Loa Loa (eye worm) hypothetical protein 0.0212 0.0407 0.0918
Schistosoma mansoni dopamine-beta-monooxygenase 0.0259 0.0592 0.1861
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.028 0.0678 0.2341
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0141 0.0128 0.0401
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0912 0.3181 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Effective dose of the compound was measured in rats using maximal electroshock seizure test(ip); showed no protection up to 100 mg/kg (i.p. dose) ChEMBL. No reference
ED50 (functional) 0 mg kg-1 Effective dose of the compound was measured in rats using maximal electroshock seizure test(ip); showed no protection up to 120 mg/kg (i.p. dose) ChEMBL. No reference
Protection (functional) = 0 % % protection of the compound was measured in rats using maximal electroshock seizure test ChEMBL. No reference
Protection (functional) = 0 % % protection of the compound was measured in rats using subcutaneous pentylenetetrazole seizure test ChEMBL. No reference

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

No literature references available for this target.

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