Detailed information for compound 1243105

Basic information

Technical information
  • TDR Targets ID: 1243105
  • Name: 2-[2-[5-chloro-2-[1-[[4-(4-methoxyphenyl)-1,3 -thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbe nzimidazol-1-yl]ethoxy]ethanol
  • MW: 556.119 | Formula: C28H34ClN5O3S
  • H donors: 2 H acceptors: 3 LogP: 5.05 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCOCCn1c(nc2c1cc(N1CCCCC1)c(c2)Cl)C(Nc1scc(n1)c1ccc(cc1)OC)C
  • InChi: 1S/C28H34ClN5O3S/c1-19(30-28-32-24(18-38-28)20-6-8-21(36-2)9-7-20)27-31-23-16-22(29)25(33-10-4-3-5-11-33)17-26(23)34(27)12-14-37-15-13-35/h6-9,16-19,35H,3-5,10-15H2,1-2H3,(H,30,32)
  • InChiKey: WMEPUTKYSBZXIA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-[5-chloro-2-[1-[[4-(4-methoxyphenyl)thiazol-2-yl]amino]ethyl]-6-(1-piperidyl)benzimidazol-1-yl]ethoxy]ethanol
  • 2-[2-[5-chloro-2-[1-[[4-(4-methoxyphenyl)-2-thiazolyl]amino]ethyl]-6-(1-piperidyl)-1-benzimidazolyl]ethoxy]ethanol
  • 2-[2-[5-chloro-2-[1-[[4-(4-methoxyphenyl)thiazol-2-yl]amino]ethyl]-6-piperidino-benzimidazol-1-yl]ethoxy]ethanol
  • 2-[2-[5-chloro-2-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-yl-benzimidazol-1-yl]ethoxy]ethanol
  • 2-[2-(5-Chloro-2-{1-[4-(4-methoxy-phenyl)-thiazol-2-ylamino]-ethyl}-6-piperidin-1-yl-benzoimidazol-1-yl)-ethoxy]-ethanol
  • MLS000888962
  • SMR000478065

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus granulosus tar DNA binding protein 0.0076 0.3231 0.3231
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3231 0.6684
Leishmania major trypanothione reductase 0.0045 0.1474 0.4603
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3231 0.3231
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0252 0.0252
Mycobacterium tuberculosis Probable oxidoreductase 0.0114 0.5356 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3231 0.6684
Schistosoma mansoni eyes absent homolog 0.0105 0.4835 0.4835
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0103 0.4712 0.8739
Plasmodium falciparum thioredoxin reductase 0.0045 0.1474 1
Schistosoma mansoni hypothetical protein 0.0197 1 1
Brugia malayi hypothetical protein 0.002 0.0047 0.0097
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0114 0.5356 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0252 0.0252
Loa Loa (eye worm) glutathione reductase 0.0045 0.1474 0.3048
Brugia malayi Thioredoxin reductase 0.0045 0.1474 0.3048
Trypanosoma cruzi trypanothione reductase, putative 0.0045 0.1474 1
Trypanosoma brucei trypanothione reductase 0.0045 0.1474 1
Brugia malayi hypothetical protein 0.003 0.0651 0.1347
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0103 0.4712 0.8739
Mycobacterium tuberculosis Probable reductase 0.0103 0.4712 0.8739
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0252 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2907 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0114 0.5356 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.2907 0.2907
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3231 0.6684
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0103 0.4712 0.8739
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.2277 0.471
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.2907 0.2907
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3231 0.3231
Schistosoma mansoni DNA polymerase eta 0.0023 0.0252 0.0252
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3231 0.3231
Plasmodium vivax thioredoxin reductase, putative 0.0045 0.1474 1
Plasmodium falciparum glutathione reductase 0.0045 0.1474 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1223 0.253
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0252 0.0252
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0252 0.052
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1508 0.1508
Brugia malayi TAR-binding protein 0.0076 0.3231 0.6684
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3231 0.3231
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0252 0.052
Loa Loa (eye worm) hypothetical protein 0.0059 0.2277 0.471
Mycobacterium tuberculosis Probable dehydrogenase 0.0103 0.4712 0.8739
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0103 0.4712 0.8739
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.2907 0.5203
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1223 0.253
Echinococcus multilocularis dna polymerase eta 0.0023 0.0252 0.0252
Plasmodium vivax glutathione reductase, putative 0.0045 0.1474 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0651 0.327
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0252 0.0252
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0252 0.0252
Brugia malayi hypothetical protein 0.0105 0.4835 1
Schistosoma mansoni hypothetical protein 0.0197 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0252 0.0252
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0252 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0651 0.1505
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.2277 0.471
Loa Loa (eye worm) hypothetical protein 0.0023 0.0252 0.052
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.2277 0.471
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0651 0.327
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3231 0.3231
Loa Loa (eye worm) hypothetical protein 0.0105 0.4835 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0114 0.5356 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1508 0.1508
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.2907 0.2907
Loa Loa (eye worm) hypothetical protein 0.0105 0.4835 1
Brugia malayi RNA binding protein 0.0076 0.3231 0.6684
Toxoplasma gondii thioredoxin reductase 0.0045 0.1474 0.3647
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0651 0.327
Schistosoma mansoni hypothetical protein 0.0041 0.1223 0.1223
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0252 0.0252
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.2907 0.2907
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2907 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0252 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3231 0.3231
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1347
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.2907 1
Loa Loa (eye worm) thioredoxin reductase 0.0045 0.1474 0.3048
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0252 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.2907 1
Echinococcus multilocularis geminin 0.0197 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0252 0.052
Brugia malayi glutathione reductase 0.0045 0.1474 0.3048
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3231 0.6684
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0045 0.1474 0.2395
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2907 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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.
 
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.