Detailed information for compound 1232498

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.516 | Formula: C22H24N4O3S
  • H donors: 4 H acceptors: 4 LogP: 4.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1c(NC(=O)c2n[nH]c(c2)c2cc(C)c(cc2O)C)sc2c1CCCC2
  • InChi: 1S/C22H24N4O3S/c1-11-8-14(17(27)9-12(11)2)15-10-16(26-25-15)20(28)24-22-19(21(29)23-3)13-6-4-5-7-18(13)30-22/h8-10,27H,4-7H2,1-3H3,(H,23,29)(H,24,28)(H,25,26)
  • InChiKey: MGDYLMVQQZCOJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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 Temporarily assigned gene name protein 44 0.003 0.0308 0.0725
Trypanosoma cruzi polo-like protein kinase, putative 0.0203 0.2389 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0317 0.3767 0.5
Leishmania major DNA polymerase eta, putative 0.0021 0.0202 0.0754
Schistosoma mansoni ran 0.0046 0.0494 0.0471
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Brugia malayi hypothetical protein 0.003 0.0308 0.0725
Echinococcus granulosus dna polymerase eta 0.0021 0.0202 0.017
Trypanosoma brucei hypothetical protein 0.0124 0.144 0.5986
Echinococcus multilocularis Smad4 0.0008 0.0046 0.0013
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0202 0.0229
Brugia malayi hypothetical protein 0.0167 0.1964 0.4628
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Leishmania major DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Trypanosoma brucei Importin-beta N-terminal domain/HEAT-like repeat, putative 0.0012 0.0085 0.0258
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0054 0.0126
Trypanosoma cruzi DNA polymerase eta, putative 0.0021 0.0202 0.0754
Echinococcus granulosus importin subunit beta 1 0.0062 0.0691 0.066
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Echinococcus multilocularis snurportin 1 0.0661 0.7925 0.7918
Loa Loa (eye worm) hypothetical protein 0.0167 0.1964 0.2478
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0046 0.0057
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0661 0.7925 1
Entamoeba histolytica hypothetical protein 0.005 0.055 0.0605
Echinococcus multilocularis transportin 1 0.0012 0.0085 0.0052
Echinococcus granulosus dna polymerase kappa 0.0021 0.0202 0.017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0203 0.2389 0.3015
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0202 0.0754
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.2389 0.2371
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trypanosoma brucei calpain-like protein, putative 0.0124 0.144 0.5986
Echinococcus granulosus dnaJ subfamily B 0.0424 0.5065 0.5049
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0033 0.0009
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0046 0.0494 0.0623
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0046 0.0013
Brugia malayi Smad1 0.0008 0.0046 0.0107
Loa Loa (eye worm) tumor suppressor 0.0356 0.4244 0.5355
Echinococcus granulosus cpg binding protein 0.0031 0.0324 0.0292
Schistosoma mansoni cpg binding protein 0.0031 0.0324 0.0301
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0317 0.3767 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0046 0.0494 0.0462
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0046 0.0022
Toxoplasma gondii HEAT repeat-containing protein 0.0012 0.0085 0.0916
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0202 0.017
Brugia malayi MH2 domain containing protein 0.0008 0.0046 0.0107
Onchocerca volvulus Serine\/threonine kinase homolog 0.0203 0.2389 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0202 0.0477
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Schistosoma mansoni kinase 0.0103 0.1187 0.1165
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1154 0.1458
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0317 0.3767 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0046 0.0494 0.1987
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0124 0.144 0.5986
Brugia malayi MH2 domain containing protein 0.0008 0.0046 0.0107
Schistosoma mansoni Smad4 0.0008 0.0046 0.0022
Brugia malayi kap beta 3 protein 0.0012 0.0085 0.02
Echinococcus multilocularis dna polymerase eta 0.0021 0.0202 0.017
Toxoplasma gondii HEAT repeat-containing protein 0.0012 0.0085 0.0916
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0124 0.144 0.5986
Echinococcus multilocularis dnaJ subfamily B 0.0424 0.5065 0.5049
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0122 0.0415
Schistosoma mansoni importin-beta 2 0.0012 0.0085 0.0061
Plasmodium vivax importin-beta 2, putative 0.0062 0.0691 1
Plasmodium vivax transportin, putative 0.0012 0.0085 0.0916
Schistosoma mansoni hypothetical protein 0.003 0.0307 0.0284
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0046 0.0013
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0202 0.0179
Trichomonas vaginalis hypothetical protein 0.0012 0.0085 0.0077
Echinococcus multilocularis protein quaking 0.003 0.0307 0.0275
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0124 0.144 0.5986
Echinococcus granulosus translational activator gcn1 0.0012 0.0085 0.0052
Brugia malayi polk-prov protein 0.0007 0.0024 0.0057
Schistosoma mansoni smad 0.0008 0.0046 0.0022
Leishmania major hypothetical protein, conserved 0.0012 0.0085 0.0258
Entamoeba histolytica serine/threonine protein kinase, putative 0.0203 0.2389 0.2999
Schistosoma mansoni smad1 5 8 and 0.0008 0.0046 0.0022
Loa Loa (eye worm) hypothetical protein 0.0021 0.0202 0.0255
Trichomonas vaginalis importin beta-1, putative 0.005 0.055 0.0678
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0202 0.0754
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0203 0.2389 0.2364
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0046 0.0494 0.7042
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Schistosoma mansoni hypothetical protein 0.0424 0.5065 0.5053
Schistosoma mansoni DNA polymerase eta 0.0021 0.0202 0.0179
Brugia malayi MH1 domain containing protein 0.0008 0.0046 0.0107
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0202 0.0477
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0046 0.0494 0.0607
Echinococcus granulosus importin 5 0.0012 0.0085 0.0052
Schistosoma mansoni smad1 5 8 and 0.0008 0.0046 0.0022
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Leishmania major importin beta-1 subunit, putative 0.005 0.055 0.2223
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0124 0.144 0.5986
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Brugia malayi MH2 domain containing protein 0.0124 0.1439 0.339
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0202 0.0255
Echinococcus granulosus GTP binding nuclear protein Ran 0.0046 0.0494 0.0462
Schistosoma mansoni importin beta-1 0.0062 0.0691 0.0669
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0122 0.0415
Echinococcus multilocularis smad 0.0008 0.0046 0.0013
Schistosoma mansoni hypothetical protein 0.003 0.0307 0.0284
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0046 0.0494 0.1164
Giardia lamblia Kinase, PLK 0.0203 0.2389 0.3054
Toxoplasma gondii HEAT repeat-containing protein 0.0062 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0691 0.0872
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0649 0.777 1
Plasmodium falciparum transportin 0.0012 0.0085 0.0916
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Echinococcus multilocularis importin 5 0.0012 0.0085 0.0052
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0625 0.9006
Loa Loa (eye worm) kap beta 3 protein 0.0012 0.0085 0.0107
Trypanosoma brucei calpain, putative 0.0124 0.144 0.5986
Brugia malayi CXXC zinc finger family protein 0.003 0.0303 0.0715
Echinococcus multilocularis importin subunit beta 1 0.0062 0.0691 0.066
Trypanosoma brucei importin beta-1 subunit, putative 0.0062 0.0691 0.2821
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0202 0.0229
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0649 0.777 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0202 0.0754
Brugia malayi tumor suppressor. 0.0356 0.4244 1
Plasmodium falciparum importin beta, putative 0.0062 0.0691 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0303 0.0383
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0055 0.0022
Schistosoma mansoni smad1 5 8 and 0.0008 0.0046 0.0022
Entamoeba histolytica Ran family GTPase 0.0046 0.0494 0.0532
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0706 0.0684
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0203 0.2389 0.2364
Trichomonas vaginalis CAMK family protein kinase 0.01 0.1154 0.1458
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0046 0.0494 0.7042
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0202 0.0754
Loa Loa (eye worm) hypothetical protein 0.003 0.0308 0.0388
Echinococcus granulosus hypothetical protein 0.003 0.0307 0.0275
Trypanosoma brucei unspecified product 0.0021 0.0202 0.0754
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0055 0.0022
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0046 0.0013
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0202 0.0179
Schistosoma mansoni ran 0.0046 0.0494 0.0471
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1439 0.1815
Echinococcus multilocularis translational activator gcn1 0.0012 0.0085 0.0052
Trypanosoma brucei importin beta-1 subunit, putative 0.0062 0.0691 0.2821
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0202 0.0477
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0124 0.144 0.5986
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0055 0.0069
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Trypanosoma brucei ULK family serine/threonine-protein kinase, putative 0.0012 0.0093 0.0292
Schistosoma mansoni cpg binding protein 0.0031 0.0324 0.0301
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0202 0.0153
Schistosoma mansoni cpg binding protein 0.003 0.0303 0.028
Loa Loa (eye worm) importin-beta domain-containing protein 0.0012 0.0085 0.0107
Brugia malayi RNA, U transporter 1 0.0176 0.207 0.4877
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0046 0.0494 0.1987
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Giardia lamblia Fructose-bisphosphate aldolase 0.0649 0.777 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0046 0.0057
Trypanosoma brucei polo-like protein kinase 0.0203 0.2389 1
Onchocerca volvulus 0.0167 0.1964 0.7961
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0649 0.777 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0202 0.017
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1439 0.1815
Echinococcus granulosus smad 0.0008 0.0046 0.0013
Schistosoma mansoni hypothetical protein 0.0661 0.7925 0.792
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Brugia malayi serine/threonine-protein kinase plk-2 0.0203 0.2389 0.5631
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0202 0.017
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0046 0.0494 0.7042
Trichomonas vaginalis Importin beta-1 subunit, putative 0.005 0.055 0.0678
Brugia malayi MH1 domain containing protein 0.0008 0.0046 0.0107
Echinococcus granulosus transportin 1 0.0012 0.0085 0.0052
Echinococcus granulosus protein quaking 0.003 0.0307 0.0275
Echinococcus granulosus Smad4 0.0008 0.0046 0.0013
Echinococcus granulosus snurportin 1 0.0661 0.7925 0.7918
Brugia malayi Importin beta-1 subunit 0.0062 0.0691 0.1629
Trichomonas vaginalis ran, putative 0.0046 0.0494 0.0605
Leishmania major GTP-binding protein, putative 0.0046 0.0494 0.1987
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0046 0.0013
Loa Loa (eye worm) Smad1 0.0008 0.0046 0.0057
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0202 0.0477
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trypanosoma brucei unspecified product 0.0015 0.0122 0.0415
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0122 0.0415
Giardia lamblia DINP protein human, muc B family 0.0021 0.0202 0.023
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Trypanosoma cruzi polo-like protein kinase, putative 0.0203 0.2389 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trypanosoma brucei unspecified product 0.0015 0.0122 0.0415
Echinococcus multilocularis cpg binding protein 0.0031 0.0324 0.0292
Trypanosoma cruzi importin beta-1 subunit, putative 0.005 0.055 0.2223
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.0202 0.0754
Trichomonas vaginalis Importin beta-1 subunit, putative 0.005 0.055 0.0678
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0203 0.2389 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0202 0.0754
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0124 0.144 0.5986
Treponema pallidum fructose-bisphosphate aldolase 0.0649 0.777 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0203 0.2389 0.3053
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0046 0.0494 0.1987
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0124 0.144 0.5986
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0124 0.144 0.5986
Loa Loa (eye worm) hypothetical protein 0.0007 0.0024 0.003

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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