Detailed information for compound 1408419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.975 | Formula: C26H22ClNO4S
  • H donors: 0 H acceptors: 4 LogP: 5.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)S(=O)(=O)c1c(C2=O)c(ccc1)C(=O)N1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C26H22ClNO4S/c27-19-9-10-20-23(16-19)33(31,32)22-8-4-7-21(24(22)25(20)29)26(30)28-13-11-18(12-14-28)15-17-5-2-1-3-6-17/h1-10,16,18H,11-15H2
  • InChiKey: MQQJRZLRXSPKOQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neurotensin receptor 1 (high affinity) Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.057 0.0514
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0056 0.0894 0.5
Onchocerca volvulus 0.006 0.0993 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.072 0.1994
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0161 0.3613 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0161 0.3613 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1313 0.1261
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0161 0.3613 1
Brugia malayi Bromodomain containing protein 0.0046 0.0644 0.1235
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0161 0.3613 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0161 0.3613 0.5
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0056 0.0894 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0152 0.0198
Loa Loa (eye worm) hypothetical protein 0.0046 0.0647 0.179
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0161 0.3613 1
Schistosoma mansoni hypothetical protein 0.0205 0.474 1
Echinococcus multilocularis dUTP pyrophosphatase 0.0161 0.3613 0.3574
Echinococcus granulosus dUTP pyrophosphatase 0.0161 0.3613 0.3574
Entamoeba histolytica hypothetical protein 0.0161 0.3613 1
Echinococcus multilocularis geminin 0.0205 0.474 0.4708
Echinococcus granulosus geminin 0.0205 0.474 0.4708
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0161 0.3613 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.1424 0.2916
Loa Loa (eye worm) hypothetical protein 0.006 0.0993 0.2748
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0993 0.1994
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0093 0.0256
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0161 0.3613 0.7592
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0161 0.3613 0.5
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0056 0.0894 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.474 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3176 0.8792
Brugia malayi Bromodomain containing protein 0.0091 0.179 0.4619
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0152 0.0093
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0161 0.3613 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1657 0.4586
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3176 0.8792
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0161 0.3613 1
Entamoeba histolytica hypothetical protein 0.0105 0.2167 0.4682
Loa Loa (eye worm) dUTP diphosphatase 0.0161 0.3613 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0161 0.3613 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0152 0.0093
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0056 0.0894 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1313 0.1261
Entamoeba histolytica hypothetical protein 0.0105 0.2167 0.4682
Brugia malayi MH2 domain containing protein 0.0144 0.3176 0.8712
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0161 0.3613 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.057 0.0514
Brugia malayi dUTP diphosphatase 0.0161 0.3613 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0161 0.3613 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.078 0.2159
Schistosoma mansoni hypothetical protein 0.0025 0.0093 0.0071
Entamoeba histolytica hypothetical protein 0.0161 0.3613 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 16.6 uM PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055] ChEMBL. No reference
Potency (functional) 4.1095 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) 4.1475 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 10 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 18.526 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) 28.1838 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) 29.0929 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) 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
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.