Detailed information for compound 1456789

Basic information

Technical information
  • TDR Targets ID: 1456789
  • Name: N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl )methyl]-N-(2-dimethylaminoethyl)-2-methoxyac etamide hydrochloride
  • MW: 416.299 | Formula: C18H23Cl2N3O4
  • H donors: 0 H acceptors: 2 LogP: 2.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(=O)N(Cc1cc2cc3OCOc3cc2nc1Cl)CCN(C)C.Cl
  • InChi: 1S/C18H22ClN3O4.ClH/c1-21(2)4-5-22(17(23)10-24-3)9-13-6-12-7-15-16(26-11-25-15)8-14(12)20-18(13)19;/h6-8H,4-5,9-11H2,1-3H3;1H
  • InChiKey: RTALQMGDPRDMRT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-dimethylaminoethyl)-2-methoxy-acetamide hydrochloride
  • N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-dimethylaminoethyl)-2-methoxy-ethanamide hydrochloride
  • SMR000287367
  • MLS000710200

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0526 0.6753 0.6726
Entamoeba histolytica hypothetical protein 0.003 0.014 1
Brugia malayi glutaminase DH11.1 0.0265 0.3271 0.3271
Schistosoma mansoni regulator of G protein signaling 0.0036 0.0223 0.0234
Loa Loa (eye worm) hypothetical protein 0.0036 0.0223 0.014
Schistosoma mansoni hypothetical protein 0.0205 0.2467 0.359
Entamoeba histolytica hypothetical protein 0.003 0.014 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0036 0.0223 0.0223
Echinococcus multilocularis segment polarity protein dishevelled 0.0036 0.0223 0.0211
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0243 0.2985 0.4398
Schistosoma mansoni hypothetical protein 0.003 0.014 0.0109
Brugia malayi N-terminal motif family protein 0.0026 0.0084 0.0084
Schistosoma mansoni hypothetical protein 0.0243 0.2985 0.4364
Loa Loa (eye worm) hypothetical protein 0.0036 0.0223 0.014
Brugia malayi RasGEF domain containing protein 0.0026 0.0084 0.0084
Schistosoma mansoni transcription factor LCR-F1 0.003 0.014 0.0109
Brugia malayi RNA recognition motif domain containing protein 0.052 0.668 0.668
Brugia malayi hypothetical protein 0.003 0.014 0.014
Schistosoma mansoni tar DNA-binding protein 0.052 0.668 0.9891
Brugia malayi regulator of G-protein signaling egl-10 0.0036 0.0223 0.0223
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1345 0.1272
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0026 0.0084 0.0025
Schistosoma mansoni hypothetical protein 0.0205 0.2467 0.359
Schistosoma mansoni tar DNA-binding protein 0.052 0.668 0.9891
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0026 0.0084 0.0025
Schistosoma mansoni hypothetical protein 0.0243 0.2985 0.4364
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0739 0.9593 1
Trichomonas vaginalis glutaminase, putative 0.0265 0.3271 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0036 0.0223 0.0211
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0243 0.2985 0.4398
Brugia malayi hypothetical protein 0.0036 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0739 0.9593 0.9589
Loa Loa (eye worm) hypothetical protein 0.0243 0.2985 0.2926
Mycobacterium ulcerans glutaminase 0.0265 0.3271 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0036 0.0223 0.0211
Loa Loa (eye worm) RNA binding protein 0.052 0.668 0.6652
Brugia malayi Calcitonin receptor-like protein seb-1 0.0769 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.014 0.0085
Entamoeba histolytica hypothetical protein 0.003 0.014 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0243 0.2985 0.4398
Echinococcus granulosus geminin 0.0205 0.2467 0.3613
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0144 1
Leishmania major hypothetical protein, conserved 0.003 0.0144 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0036 0.0223 0.0211
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0243 0.2985 0.2985
Schistosoma mansoni tar DNA-binding protein 0.052 0.668 0.9891
Schistosoma mansoni hypothetical protein 0.0243 0.2985 0.4364
Schistosoma mansoni hypothetical protein 0.0243 0.2985 0.4364
Echinococcus granulosus GPCR family 2 0.0243 0.2985 0.4398
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0026 0.0084 0.0025
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0036 0.0223 0.0211
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0036 0.0223 0.014
Echinococcus granulosus Pleckstrin G protein interacting region 0.0036 0.0223 0.0211
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0144 0.5
Brugia malayi hypothetical protein 0.003 0.0144 0.0144
Loa Loa (eye worm) latrophilin receptor protein 2 0.0243 0.2985 0.2926
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0036 0.0223 0.0223
Brugia malayi TAR-binding protein 0.052 0.668 0.668
Loa Loa (eye worm) hypothetical protein 0.0769 1 1
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0026 0.0084 0.0025
Brugia malayi N-terminal motif family protein 0.0739 0.9593 0.9593
Loa Loa (eye worm) hypothetical protein 0.0036 0.0223 0.014
Echinococcus multilocularis regulator of G protein signaling 7 0.0036 0.0223 0.0211
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0144 0.5
Onchocerca volvulus 0.0036 0.0223 0.0146
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0036 0.0223 0.0234
Schistosoma mansoni ras GTP exchange factor 0.0026 0.0084 0.0025
Loa Loa (eye worm) DIX domain-containing protein 0.0036 0.0223 0.014
Toxoplasma gondii hypothetical protein 0.0036 0.0223 1
Schistosoma mansoni z-protein (S1r protein) 0.0036 0.0223 0.0234
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.052 0.668 0.6652
Schistosoma mansoni dishevelled 0.0036 0.0223 0.0234
Brugia malayi RNA binding protein 0.052 0.668 0.668
Schistosoma mansoni dishevelled 0.0036 0.0223 0.0234
Brugia malayi N-terminal motif family protein 0.0026 0.0084 0.0084
Brugia malayi RasGEF domain containing protein 0.0026 0.0084 0.0084
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.014 0.0085
Echinococcus multilocularis GPCR, family 2 0.0243 0.2985 0.4398
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0144 0.5
Brugia malayi hypothetical protein 0.0036 0.0223 0.0223
Loa Loa (eye worm) glutaminase 2 0.0265 0.3271 0.3214
Schistosoma mansoni tar DNA-binding protein 0.052 0.668 0.9891
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0144 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0144 0.0061
Echinococcus multilocularis tar DNA binding protein 0.052 0.668 1
Brugia malayi DIX domain containing protein 0.0036 0.0223 0.0223
Schistosoma mansoni dep domain containing protein 0.0036 0.0223 0.0234
Brugia malayi Latrophilin receptor protein 2 0.0243 0.2985 0.2985
Schistosoma mansoni hypothetical protein 0.0526 0.6753 1
Echinococcus granulosus regulator of G protein signaling 7 0.0036 0.0223 0.0211
Entamoeba histolytica hypothetical protein 0.003 0.014 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0036 0.0223 0.0211
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1345 0.1272
Schistosoma mansoni glutaminase 0.0265 0.3271 0.4792
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0769 1 1
Loa Loa (eye worm) glutaminase 0.0265 0.3271 0.3214
Loa Loa (eye worm) TAR-binding protein 0.052 0.668 0.6652
Schistosoma mansoni tar DNA-binding protein 0.052 0.668 0.9891
Echinococcus granulosus segment polarity protein dishevelled 0.0036 0.0223 0.0211
Echinococcus multilocularis geminin 0.0205 0.2467 0.3613
Brugia malayi RasGEF domain containing protein 0.0026 0.0084 0.0084
Echinococcus granulosus tar DNA binding protein 0.052 0.668 1
Brugia malayi MH2 domain containing protein 0.012 0.1345 0.1345
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0243 0.2985 0.4398
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0144 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0526 0.6753 0.6753
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0036 0.0223 0.0146

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.15 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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.

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