Detailed information for compound 1838627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.856 | Formula: C16H12ClNS2
  • H donors: 0 H acceptors: 1 LogP: 3.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCSc1cnc2c(c1SCC#CCCl)cccc2
  • InChi: 1S/C16H12ClNS2/c1-2-10-19-15-12-18-14-8-4-3-7-13(14)16(15)20-11-6-5-9-17/h1,3-4,7-8,12H,9-11H2
  • InChiKey: AJWRRAVKCPJGNF-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
Mycobacterium ulcerans thioesterase 0.0045 0.1687 0.4398
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0019 0.0096 0.0251
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0081 0.3836 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0202 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0202 0.5
Mycobacterium ulcerans polyketide synthase 0.0057 0.2431 0.6337
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0202 0.5
Mycobacterium ulcerans polyketide synthase 0.0054 0.2229 0.581
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0057 0.2431 0.6337
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0057 0.2431 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0053 0.2186 0.2125
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0057 0.2431 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.0039 0.1292 0.4892
Mycobacterium ulcerans polyketide synthase Pks13 0.0081 0.3836 1
Mycobacterium ulcerans thioesterase TesA 0.0045 0.1687 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0036 0.1128 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0044 0.1594 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0054 0.2229 0.581
Onchocerca volvulus 0.0176 0.9535 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0054 0.2229 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0081 0.3836 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0057 0.2431 0.6337
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0202 0.0528
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0036 0.1128 0.2941
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0202 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0035 0.1087 0.3971
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0052 0.2129 0.5551
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0051 0.2015 0.1943
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0057 0.2431 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0054 0.2229 0.581
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0202 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0045 0.1687 0.4398
Mycobacterium ulcerans polyketide synthase Pks9 0.0036 0.1128 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0057 0.2431 0.6337
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0202 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0202 0.0528
Loa Loa (eye worm) acyl carrier protein 0.0025 0.0474 0.0291
Brugia malayi hypothetical protein 0.0176 0.9535 1
Onchocerca volvulus 0.0094 0.4635 0.3484
Loa Loa (eye worm) hypothetical protein 0.003 0.08 0.064
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0202 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0051 0.2015 0.5254
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0027 0.0622 0.1881
Mycobacterium ulcerans Type I modular polyketide synthase 0.0054 0.2229 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.0054 0.2229 0.581
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0202 0.5
Brugia malayi AMP-binding enzyme family protein 0.0051 0.2015 0.1943
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0103 0.5139 0.5289
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0057 0.2431 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0044 0.1637 0.4267
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0039 0.1314 0.3424
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0031 0.0827 0.2155
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0052 0.2129 0.5551
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0044 0.1594 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0054 0.2229 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0057 0.2431 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.9535 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0045 0.1687 0.4398
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0202 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0098 0.4837 0.3753
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0054 0.2229 0.2171
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0202 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0202 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0202 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0044 0.1594 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0054 0.2229 0.581
Loa Loa (eye worm) hypothetical protein 0.0091 0.4438 0.4539
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0057 0.2431 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0022 0.0293 0.0765
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0054 0.2229 0.581
Mycobacterium leprae Polyketide synthase Pks13 0.0081 0.3836 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0054 0.2229 0.581

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 5.8 ug ml-1 Antiproliferative activity against Homo sapiens (human) T47D cells after 72 hr ChEMBL. 22003275
ID50 (functional) = 52.8 ug ml-1 Antiproliferative activity against Mus musculus (mouse) B16 cells after 72 hr ChEMBL. 22003275

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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