Detailed information for compound 1931351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.327 | Formula: C17H16AsN5O3S
  • H donors: 3 H acceptors: 5 LogP: 3.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nccc(n1)Nc1ccc(cc1)/N=N/c1ccc(cc1)[As](=O)(O)O
  • InChi: 1S/C17H16AsN5O3S/c1-27-17-19-11-10-16(21-17)20-13-6-8-15(9-7-13)23-22-14-4-2-12(3-5-14)18(24,25)26/h2-11H,1H3,(H,19,20,21)(H2,24,25,26)/b23-22+
  • InChiKey: CKECNWIFYUCLJW-GHVJWSGMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Entamoeba histolytica hypothetical protein 0.0035 0.0425 0.7818
Echinococcus granulosus GPCR family 2 0.0031 0.0302 0.0366
Plasmodium falciparum amino acid transporter, putative 0.004 0.057 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.004 0.057 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0543 0.0543
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0168 0.2939
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.3336 0.3336
Echinococcus granulosus uncharacterized sodium dependent transporter 0.004 0.057 0.0691
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.3606 0.437
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0543 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.004 0.057 0.0691
Loa Loa (eye worm) inositol-1 0.0039 0.053 0.053
Entamoeba histolytica hypothetical protein 0.0035 0.0425 0.7818
Schistosoma mansoni sodium-dependent amino acid transporter 0.004 0.057 0.0691
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.004 0.057 0.0691
Schistosoma mansoni sodium/chloride dependent transporter 0.004 0.057 0.0691
Trypanosoma brucei C-8 sterol isomerase, putative 0.0361 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.6771 0.8205
Schistosoma mansoni hypothetical protein 0.0167 0.4316 0.5231
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.004 0.057 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.3606 0.437
Loa Loa (eye worm) hypothetical protein 0.0028 0.0219 0.0219
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0168 0.2939
Echinococcus multilocularis sodium and chloride dependent glycine 0.004 0.057 0.0691
Echinococcus granulosus snurportin 1 0.0301 0.8252 1
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Echinococcus granulosus geminin 0.0167 0.4316 0.5231
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0543 0.9536
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.004 0.057 0.0691
Schistosoma mansoni ap endonuclease 0.0039 0.0543 0.0659
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0543 0.0659
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.3606 0.437
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.004 0.057 0.5
Plasmodium vivax importin-beta 2, putative 0.0028 0.0219 0.3846
Loa Loa (eye worm) hypothetical protein 0.0026 0.0168 0.0168
Brugia malayi Importin beta-1 subunit 0.0028 0.0219 0.0219
Brugia malayi hypothetical protein 0.0035 0.0425 0.0425
Plasmodium falciparum importin beta, putative 0.0028 0.0219 0.3846
Echinococcus granulosus sodium and chloride dependent glycine 0.004 0.057 0.0691
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3336 0.4043
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.2274 0.2274
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.053 0.9296
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0302 0.0366
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0062 0.0062
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.2274 0.2274
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.053 0.0642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0143 0.3606 0.437
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0543 1
Brugia malayi hypothetical protein 0.004 0.057 0.057
Loa Loa (eye worm) norepinephrine transporter 0.0236 0.6346 0.6346
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0543 0.0659
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.004 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0251 0.6771 0.6771
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.041 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0168 0.0168
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.053 0.053
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.053 0.9748
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0168 0.2939
Schistosoma mansoni ap endonuclease 0.0039 0.0543 0.0659
Echinococcus granulosus uncharacterized sodium dependent transporter 0.004 0.057 0.0691
Loa Loa (eye worm) TAR-binding protein 0.0134 0.3336 0.3336
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0543 0.0543
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0425 0.0515
Toxoplasma gondii hypothetical protein 0.004 0.057 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0143 0.3606 0.3606
Brugia malayi hypothetical protein 0.0026 0.0168 0.0168
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0302 0.0302
Schistosoma mansoni hypothetical protein 0.0167 0.4316 0.5231
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0543 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3336 0.4043
Schistosoma mansoni hypothetical protein 0.0031 0.0302 0.0366
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.004 0.057 0.0691
Loa Loa (eye worm) solute carrier family 6 member 4 0.0236 0.6346 0.6346
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.004 0.057 0.0691
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0062 0.1144
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0062 0.1144
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.004 0.057 0.0691
Onchocerca volvulus Huntingtin homolog 0.013 0.3214 0.4577
Brugia malayi Sodium:neurotransmitter symporter family protein 0.004 0.057 0.057
Plasmodium vivax hypothetical protein, conserved 0.004 0.057 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.004 0.057 0.0691
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.053 0.9748
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.053 0.0642
Brugia malayi RNA, U transporter 1 0.008 0.175 0.175
Brugia malayi Sodium:neurotransmitter symporter family protein 0.004 0.057 0.057
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.004 0.057 0.0691
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.013 0.3214 0.3214
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0219 0.0266
Loa Loa (eye worm) hypothetical protein 0.0184 0.4812 0.4812
Onchocerca volvulus 0.0051 0.0895 0.0562
Loa Loa (eye worm) hypothetical protein 0.0361 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0143 0.3606 0.437
Loa Loa (eye worm) hypothetical protein 0.0236 0.6346 0.6346
Echinococcus granulosus tar DNA binding protein 0.0134 0.3336 0.4043
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0302 0.0366
Brugia malayi Sodium:neurotransmitter symporter family protein 0.004 0.057 0.057
Echinococcus granulosus importin subunit beta 1 0.0028 0.0219 0.0266
Onchocerca volvulus Huntingtin homolog 0.013 0.3214 0.4577
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.004 0.057 0.0691
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.004 0.057 0.057
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0062 0.1144
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3336 0.4043
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.053 0.053
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0302 0.0366
Schistosoma mansoni inositol monophosphatase 0.0039 0.053 0.0642
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.053 0.9748
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.3606 0.437
Loa Loa (eye worm) hypothetical protein 0.0098 0.2274 0.2274
Echinococcus multilocularis snurportin 1 0.0301 0.8252 1
Schistosoma mansoni hypothetical protein 0.0035 0.0425 0.0515
Brugia malayi Inositol-1 0.0039 0.053 0.053
Entamoeba histolytica hypothetical protein 0.0023 0.0062 0.1144
Loa Loa (eye worm) hypothetical protein 0.0067 0.1361 0.1361
Toxoplasma gondii hypothetical protein 0.004 0.057 1
Schistosoma mansoni survival motor neuron protein 0.0051 0.0895 0.1084
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.2274 0.2274
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3336 0.4043
Brugia malayi Cytochrome P450 family protein 0.0027 0.0178 0.0178
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0168 0.2939
Onchocerca volvulus 0.0236 0.6346 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0219 0.0219
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0031 0.0302 0.0302
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.6771 0.8205
Brugia malayi hypothetical protein 0.013 0.3214 0.3214
Plasmodium vivax amine transporter, putative 0.004 0.057 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.004 0.057 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.004 0.057 0.057
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0302 0.0302
Toxoplasma gondii exonuclease III APE 0.0039 0.0543 0.9536
Entamoeba histolytica hypothetical protein 0.0035 0.0425 0.7818
Echinococcus multilocularis geminin 0.0167 0.4316 0.5231
Schistosoma mansoni hypothetical protein 0.0051 0.0895 0.1084
Schistosoma mansoni sodium/chloride dependent transporter 0.004 0.057 0.0691
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0301 0.8252 0.8252
Entamoeba histolytica hypothetical protein 0.0035 0.0425 0.7818
Echinococcus granulosus serotonin transporter 0.0236 0.6346 0.769
Echinococcus multilocularis GPCR, family 2 0.0031 0.0302 0.0366
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0425 0.0515
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Treponema pallidum sodium- and chloride- dependent transporter 0.0236 0.6346 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0543 0.0543
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.053 0.9748
Echinococcus granulosus sodium and chloride dependent glycine 0.004 0.057 0.0691
Loa Loa (eye worm) hypothetical protein 0.0236 0.6346 0.6346
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.004 0.057 0.0691
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.004 0.057 0.0691
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0168 0.0168
Brugia malayi TAR-binding protein 0.0134 0.3336 0.3336
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Brugia malayi RNA binding protein 0.0134 0.3336 0.3336
Schistosoma mansoni sodium/chloride dependent transporter 0.0236 0.6346 0.769
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3336 0.4043
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0543 0.0543
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0302 0.0366
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0543 0.0543
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.004 0.057 0.0691
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0543 0.9536
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0236 0.6346 0.769
Brugia malayi hypothetical protein 0.0251 0.6771 0.6771
Echinococcus multilocularis serotonin transporter 0.0236 0.6346 0.769
Schistosoma mansoni hypothetical protein 0.0031 0.0302 0.0366
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0236 0.6346 0.6346
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0361 1 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0062 0.0062
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0543 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.053 0.053
Schistosoma mansoni hypothetical protein 0.0067 0.1361 0.1649
Loa Loa (eye worm) RNA binding protein 0.0134 0.3336 0.3336
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.3336 0.3336
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1361 0.1361
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.004 0.057 0.0691
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0543 0.0543
Schistosoma mansoni hypothetical protein 0.0031 0.0302 0.0366
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0143 0.3606 0.3606
Plasmodium falciparum transporter, putative 0.004 0.057 1
Loa Loa (eye worm) serotonin transporter b 0.0236 0.6346 0.6346
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0219 0.3846
Leishmania major hypothetical protein, conserved 0.0026 0.0168 0.0168
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0168 0.0168
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0543 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0219 0.0219
Echinococcus multilocularis tar DNA binding protein 0.0134 0.3336 0.4043
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.053 0.053
Schistosoma mansoni hypothetical protein 0.0031 0.0302 0.0366
Loa Loa (eye worm) hypothetical protein 0.004 0.057 0.057
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0895 0.0895
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.004 0.057 0.0691
Schistosoma mansoni hypothetical protein 0.0301 0.8252 1
Loa Loa (eye worm) hypothetical protein 0.013 0.3214 0.3214
Schistosoma mansoni importin beta-1 0.0028 0.0219 0.0266
Leishmania major C-8 sterol isomerase-like protein 0.0361 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0543 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.053 0.0642
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0236 0.6346 0.6346
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0543 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0143 0.3606 0.437
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0425 0.0515

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.1 uM Antileukemic activity of the compound against human leukemia MOLT-3(T-lineage ALL) cell line ChEMBL. 12565976
IC50 (functional) = 6.1 uM Antileukemic activity of the compound against human leukemia NALM-6 (B-lineage ALL) cell line ChEMBL. 12565976

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12565976

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.