Detailed information for compound 2002154

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 693.234 | Formula: C39H41ClN6O4
  • H donors: 1 H acceptors: 4 LogP: 4.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)c1cc(c(n1CCN1CCOCC1)C)C(=O)N(c1cnn(c1)C)c1ccc(cc1)O)C(=O)N1Cc2ccccc2C[C@H]1C
  • InChi: 1S/C39H41ClN6O4/c1-26-20-28-6-4-5-7-29(28)24-45(26)38(48)34-13-8-30(40)21-36(34)37-22-35(27(2)44(37)15-14-43-16-18-50-19-17-43)39(49)46(32-23-41-42(3)25-32)31-9-11-33(47)12-10-31/h4-13,21-23,25-26,47H,14-20,24H2,1-3H3/t26-/m1/s1
  • InChiKey: HCYRAQMDLIENDB-AREMUKBSSA-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 B-cell CLL/lymphoma 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
Echinococcus multilocularis EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
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
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.1142 0.7173 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.5016 1
Schistosoma mansoni DNA topoisomerase II 0.0334 0.1499 1
Loa Loa (eye worm) hypothetical protein 0.016 0.028 0.1868
Loa Loa (eye worm) TOPoisomerase family member 0.0334 0.1499 1
Treponema pallidum DNA polymerase III subunit alpha 0.1137 0.7133 0.4907
Chlamydia trachomatis DNA gyrase subunit B 0.0487 0.2574 0.236
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.1137 0.7133 0.6929
Plasmodium falciparum DNA gyrase subunit A 0.1545 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0429 0.2169 0.0788
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.059 0.3295 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.0132 0.0099
Plasmodium vivax DNA gyrase subunit A, putative 0.1545 1 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.5016 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0334 0.1499 0.5
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.1545 1 1
Trypanosoma brucei DNA topoisomerase ii 0.059 0.3295 1
Leishmania major mitochondrial DNA topoisomerase II 0.059 0.3295 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1545 1 1
Loa Loa (eye worm) hypothetical protein 0.016 0.028 0.1868
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0334 0.1499 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0743 0.437 0.3378
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.1545 1 1
Chlamydia trachomatis DNA polymerase III subunit alpha 0.1137 0.7133 0.705
Mycobacterium ulcerans isocitrate lyase AceAb 0.0981 0.6043 0.5762
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0334 0.1499 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.1142 0.7173 0.7164
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.1142 0.7173 0.7164
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0334 0.1499 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0981 0.6043 0.5762
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.0132 0.0138
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.0132 0.0099
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.1545 1 1
Mycobacterium ulcerans error-prone DNA polymerase 0.1137 0.7133 0.6929
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0981 0.6043 0.6029
Trichomonas vaginalis DNA topoisomerase II, putative 0.0334 0.1499 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0334 0.1499 0.5
Mycobacterium ulcerans DNA gyrase subunit A 0.1545 1 1
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0981 0.6043 0.8416
Mycobacterium ulcerans DNA gyrase subunit B 0.0743 0.437 0.3971
Giardia lamblia DNA topoisomerase II 0.0311 0.1335 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0743 0.437 0.3378
Brugia malayi Probable DNA topoisomerase II 0.0334 0.1499 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.0132 0.0099
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0981 0.6043 0.6029
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0743 0.437 0.4351
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.1137 0.7133 0.4907
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0981 0.6043 0.6029
Chlamydia trachomatis DNA gyrase subunit B 0.0743 0.437 0.4208
Mycobacterium tuberculosis Conserved hypothetical protein 0.0215 0.0663 0.0631
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0736 0.4324 0.6009
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0256 0.095 0.1283
Mycobacterium leprae Isocitrate lyase 0.046 0.2383 0.329
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0334 0.1499 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.059 0.3295 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.5 nM BindingDB_Patents: Fluorescence Polarisation Assay. The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 corresponds to the UniProtKB® primary accession number: P10415), at a final concentration of 2.50×10-8 M, is mixed with a fluorescent peptide (Fluorescein-REIGAQLRRMADDLNAQY), at a final concentration of 1.00×10-8 M in a buffer solution (Hepes 10 mM, NaCl 150 mM, Tween20 0.05%, pH 7.4), in the presence or absence of increasing concentrations of test compounds. After incubation for 2 hours, the fluorescence polarisation is measured. 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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