Detailed information for compound 1277910

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.215 | Formula: C28H38ClN5O5S2
  • H donors: 0 H acceptors: 5 LogP: 4.86 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)N(c1nc2c(s1)cccc2C)CCN(CC)CC.Cl
  • InChi: 1S/C28H37N5O5S2.ClH/c1-5-30(6-2)15-20-33(27-29-25-21(4)9-8-10-24(25)39-27)26(34)22-11-13-23(14-12-22)40(36,37)32-18-16-31(17-19-32)28(35)38-7-3;/h8-14H,5-7,15-20H2,1-4H3;1H
  • InChiKey: IUHPTIZZNLKZJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0377 0.1159
Echinococcus granulosus peregrin 0.0038 0.0146 0.0469
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0258 0.1572
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0124 0.0753
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0649 0.2084
Schistosoma mansoni cpg binding protein 0.0035 0.0124 0.0341
Onchocerca volvulus 0.1551 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0127 0.0409
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0037 0.0221
Schistosoma mansoni cpg binding protein 0.0039 0.0152 0.0431
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0037 0.0119
Brugia malayi PHD-finger family protein 0.0032 0.0107 0.0648
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.0088 0.0226
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0217 0.0697
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0258 0.0828
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0127 0.0409
Echinococcus granulosus cytochrome B 0.0437 0.2742 0.8801
Onchocerca volvulus Alhambra homolog 0.0035 0.0127 0.0003
Echinococcus granulosus dnaJ subfamily B 0.0494 0.3115 1
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.1551 1 0.5
Schistosoma mansoni bromodomain containing protein 0.0078 0.0409 0.126
Brugia malayi F/Y-rich N-terminus family protein 0.0024 0.0057 0.0343
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0176 0.0564
Giardia lamblia PHD finger protein 15 0.0035 0.0127 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0032 0.0103
Loa Loa (eye worm) jmjC domain-containing protein 0.0047 0.0204 0.124
Loa Loa (eye worm) cytochrome b 0.0267 0.1635 1
Echinococcus granulosus lysine specific demethylase 5A 0.0047 0.0204 0.0653
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0258 0.0828
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0258 0.0828
Loa Loa (eye worm) hypothetical protein 0.0049 0.0219 0.1331
Brugia malayi Bromodomain containing protein 0.0093 0.0501 0.3059
Loa Loa (eye worm) hypothetical protein 0.0053 0.0246 0.1502
Brugia malayi PHD-finger family protein 0.0035 0.0127 0.0774
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.0088 0.0283
Plasmodium falciparum cytochrome b 0.0437 0.2742 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.0088 0.0283
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0032 0.0045
Loa Loa (eye worm) hypothetical protein 0.0021 0.0037 0.0222
Toxoplasma gondii cytochrome b 0.0437 0.2742 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.0773
Echinococcus granulosus zinc finger protein 0.0026 0.0065 0.0208
Echinococcus granulosus cpg binding protein 0.0039 0.0152 0.0488
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0495 0.1538
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.3115 1
Schistosoma mansoni hypothetical protein 0.0494 0.3115 1
Schistosoma mansoni cytochrome b 0.0267 0.1635 0.522
Echinococcus multilocularis cpg binding protein 0.0039 0.0152 0.0488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.0773
Schistosoma mansoni hypothetical protein 0.0025 0.006 0.0135
Trypanosoma brucei ISWI complex protein 0.0018 0.0018 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.002 0.0029 0.0035
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.0381 0.1222
Echinococcus multilocularis peregrin 0.0038 0.0146 0.0469
Leishmania major hypothetical protein, conserved 0.0018 0.0018 0.5
Schistosoma mansoni cytochrome b 0.0437 0.2742 0.8794
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0181 0.058
Toxoplasma gondii apocytochrome b, putative 0.0437 0.2742 1
Brugia malayi jmjC domain containing protein 0.0115 0.0649 0.3967
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.0773
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0037 0.0061
Brugia malayi Bromodomain containing protein 0.0038 0.0146 0.0888
Trypanosoma cruzi ISWI complex protein 0.0018 0.0018 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0372 0.2268
Plasmodium vivax cytochrome b 0.0437 0.2742 1
Brugia malayi Bromodomain containing protein 0.0046 0.0199 0.1214
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0437 0.2742 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0047 0.0204 0.0598
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0217 0.0697
Schistosoma mansoni zinc finger protein 0.0026 0.0065 0.015
Brugia malayi cytochrome b 0.0267 0.1635 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0258 0.0828
Brugia malayi CXXC zinc finger family protein 0.0035 0.0124 0.0753
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0181 0.058
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.006 0.0364
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.1551 1 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0127 0.0774
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0127 0.0352
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0649 0.2084
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0258 0.1572
Schistosoma mansoni cpg binding protein 0.0039 0.0152 0.0431
Loa Loa (eye worm) hypothetical protein 0.0035 0.0127 0.0774
Schistosoma mansoni jumonji/arid domain-containing protein 0.0047 0.0204 0.0598
Loa Loa (eye worm) hypothetical protein 0.0046 0.02 0.1217
Toxoplasma gondii histone lysine methyltransferase SET1 0.0069 0.0345 0.0831
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0037 0.0119
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.0381 0.1222
Loa Loa (eye worm) hypothetical protein 0.0085 0.0454 0.2775
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0032 0.0103
Trypanosoma cruzi ISWI complex protein 0.0018 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0127 0.0352
Loa Loa (eye worm) hypothetical protein 0.006 0.0291 0.1776
Brugia malayi jmjC domain containing protein 0.0047 0.0204 0.124
Echinococcus multilocularis zinc finger protein 0.0026 0.0065 0.0208
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0037 0.0061
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0032 0.0045
Toxoplasma gondii apocytochrome b, putative 0.017 0.1005 0.3357

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 17.7828 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 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

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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