Detailed information for compound 1305228

Basic information

Technical information
  • TDR Targets ID: 1305228
  • Name: 3-(3-dimethylaminopropyl)-1-(2-hydroxyethyl)- 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl )methyl]thiourea
  • MW: 406.499 | Formula: C19H26N4O4S
  • H donors: 2 H acceptors: 3 LogP: 1.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(C(=NCCCN(C)C)S)Cc1cc2cc3OCOc3cc2nc1O
  • InChi: 1S/C19H26N4O4S/c1-22(2)5-3-4-20-19(28)23(6-7-24)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)25/h8-10,24H,3-7,11-12H2,1-2H3,(H,20,28)(H,21,25)
  • InChiKey: ONRCHKBFSOGQMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-dimethylaminopropyl)-1-(2-hydroxyethyl)-1-[(6-keto-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
  • ASN 03775903
  • 3-(3-Dimethylamino-propyl)-1-(2-hydroxy-ethyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
  • MLS001205124
  • SMR000503358

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

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
Leishmania major hypothetical protein, conserved 0.0027 0.0161 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0161 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0107 0.0092
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0107 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0107 0.0266
Brugia malayi chromobox protein homolog 3 0.0042 0.0388 0.1081
Schistosoma mansoni chromobox protein 0.0076 0.0878 0.0865
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0388 0.3644
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2628 0.2617
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.0878 0.2501
Loa Loa (eye worm) MH2 domain-containing protein 0.0251 0.3467 1
Trichomonas vaginalis chromobox protein, putative 0.0076 0.0878 1
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2628 0.2617
Echinococcus granulosus dna polymerase eta 0.0023 0.0107 0.0092
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.1123 0.111
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.1123 0.111
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0107 0.5
Echinococcus multilocularis chromobox protein 1 0.0076 0.0878 0.0865
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0161 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0107 0.6621
Brugia malayi hypothetical protein 0.0017 0.002 0.0015
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2628 0.2617
Schistosoma mansoni hypothetical protein 0.0693 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0107 0.6621
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0107 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1123 0.111
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0435 1
Brugia malayi RNA binding protein 0.0194 0.2628 0.7571
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0194 0.2628 0.7571
Echinococcus multilocularis geminin 0.0693 1 1
Brugia malayi hypothetical protein 0.0027 0.0161 0.0424
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2628 0.2617
Loa Loa (eye worm) transcription factor SMAD2 0.0251 0.3467 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Trypanosoma brucei unspecified product 0.0023 0.0107 0.6621
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0205 0.1277
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0107 0.0092
Loa Loa (eye worm) hypothetical protein 0.0027 0.0161 0.0424
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0161 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.1123 0.3211
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0161 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1123 0.111
Brugia malayi RNA recognition motif domain containing protein 0.0194 0.2628 0.7571
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0107 0.6621
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.1123 0.3211
Echinococcus granulosus tar DNA binding protein 0.0194 0.2628 0.2617
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.1123 0.111
Echinococcus multilocularis tar DNA binding protein 0.0194 0.2628 0.2617
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0107 0.6621
Brugia malayi Heterochromatin protein 1 0.0076 0.0878 0.2501
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0107 0.0266
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0107 0.0092
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Loa Loa (eye worm) hypothetical protein 0.0033 0.0253 0.0689
Loa Loa (eye worm) TAR-binding protein 0.0194 0.2628 0.7571
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0435 0.426
Schistosoma mansoni chromobox protein 0.0076 0.0878 0.0865
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.1123 0.111
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0107 0.0092
Schistosoma mansoni hypothetical protein 0.0693 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Loa Loa (eye worm) RNA binding protein 0.0194 0.2628 0.7571
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0161 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0161 0.5
Echinococcus granulosus chromobox protein 1 0.0076 0.0878 0.0865
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0435 0.426
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0205 0.1277
Echinococcus granulosus dna polymerase kappa 0.0023 0.0107 0.0092
Echinococcus granulosus chromobox protein 1 0.0076 0.0878 0.0865
Brugia malayi MH2 domain containing protein 0.0251 0.3467 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0388 0.3644
Schistosoma mansoni tar DNA-binding protein 0.0194 0.2628 0.2617
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Trichomonas vaginalis chromobox protein, putative 0.0076 0.0878 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0107 0.0092
Giardia lamblia DINP protein human, muc B family 0.0023 0.0107 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0107 0.0266
Loa Loa (eye worm) hypothetical protein 0.0042 0.0388 0.1081
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0107 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0107 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.1123 0.111
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0388 0.7399
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0107 0.6621
Echinococcus multilocularis dna polymerase eta 0.0023 0.0107 0.0092
Loa Loa (eye worm) hypothetical protein 0.0023 0.0107 0.0266
Brugia malayi TAR-binding protein 0.0194 0.2628 0.7571
Schistosoma mansoni DNA polymerase eta 0.0023 0.0107 0.0092
Echinococcus multilocularis chromobox protein 1 0.0076 0.0878 0.0865
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0161 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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 (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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