Detailed information for compound 1492157

Basic information

Technical information
  • TDR Targets ID: 1492157
  • Name: 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-meth ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin- 1-yl]-1,3-thiazol-4-yl]aniline
  • MW: 603.393 | Formula: C28H23Cl4N5S
  • H donors: 1 H acceptors: 2 LogP: 8.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCCN1c1scc(n1)c1cc(Cl)c(c(c1)Cl)N
  • InChi: 1S/C28H23Cl4N5S/c1-15-4-6-16(7-5-15)13-37-25-12-19(30)18(29)11-22(25)34-27(37)24-3-2-8-36(24)28-35-23(14-38-28)17-9-20(31)26(33)21(32)10-17/h4-7,9-12,14,24H,2-3,8,13,33H2,1H3
  • InChiKey: CXTSCWRTFYWYRB-UHFFFAOYSA-N  

Network

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Synonyms

  • 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-1-yl]thiazol-4-yl]aniline
  • 2,6-dichloro-4-[2-[2-[5,6-dichloro-1-[(4-methylphenyl)methyl]-2-benzimidazolyl]-1-pyrrolidinyl]-4-thiazolyl]aniline
  • [2,6-dichloro-4-[2-[2-[5,6-dichloro-1-(4-methylbenzyl)benzimidazol-2-yl]pyrrolidin-1-yl]thiazol-4-yl]phenyl]amine
  • 2,6-Dichloro-4-(2-{2-[5,6-dichloro-1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-pyrrolidin-1-yl}-thiazol-4-yl)-phenylamine
  • MLS000911818
  • SMR000478077

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Treponema pallidum hypothetical protein 0.0345 1 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0 0.5
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 1 0.5
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 11.1 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 26.4 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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.

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