Detailed information for compound 1542297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 727.209 | Formula: C30H47ClN10O9
  • H donors: 10 H acceptors: 11 LogP: -3.97 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C(=O)CNC[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C(=O)O)C)CC(C)C)CC(=O)O)CC(C)C.Cl
  • InChi: 1S/C30H46N10O9.ClH/c1-14(2)6-17(9-31)38-27(45)24-25(36-13-35-24)29(47)40-19(8-21(42)43)20(41)11-32-10-18(7-15(3)4)39-28(46)23-22(33-12-34-23)26(44)37-16(5)30(48)49;/h12-19,32H,6-11,31H2,1-5H3,(H,33,34)(H,35,36)(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,42,43)(H,48,49);1H/t16-,17-,18-,19-;/m0./s1
  • InChiKey: IXISCXDPYQJTKC-CHZBJCAMSA-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 polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major DNA polymerase kappa, putative 0.0023 0 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei unspecified product 0.0023 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Brugia malayi hypothetical protein 0.0066 0.2374 0.7035
Schistosoma mansoni hypothetical protein 0.0069 0.2502 0.2502
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5
Echinococcus multilocularis jun protein 0.0085 0.3375 0.3375
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.3248 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Brugia malayi bZIP transcription factor family protein 0.0085 0.3375 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Schistosoma mansoni jun-related protein 0.0069 0.2502 0.2502
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0085 0.3375 0.3375
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Onchocerca volvulus 0.0066 0.2374 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0085 0.3375 0.3375
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Echinococcus granulosus jun protein 0.0085 0.3375 0.3375
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.058 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 70.7946 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.