Detailed information for compound 1498220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.546 | Formula: C28H27N5O2
  • H donors: 1 H acceptors: 3 LogP: 4.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CNC(=O)c1cc(nn1CC1ON=C(C1)c1cccnc1)c1ccccc1C
  • InChi: 1S/C28H27N5O2/c1-19-9-11-21(12-10-19)16-30-28(34)27-15-26(24-8-4-3-6-20(24)2)31-33(27)18-23-14-25(32-35-23)22-7-5-13-29-17-22/h3-13,15,17,23H,14,16,18H2,1-2H3,(H,30,34)
  • InChiKey: SPFQIXAMCMBAAN-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) hypothetical protein 0.0093 0.0365 0.1344
Schistosoma mansoni hypothetical protein 0.0121 0.0666 0.1421
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0182 0.0389
Schistosoma mansoni ryanodine receptor related 0.0491 0.4686 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0177 0.1274 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0323 0.1189
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0182 0.0669
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0182 0.0669
Echinococcus multilocularis ryanodine receptor 44f 0.0397 0.367 0.3553
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0491 0.4686 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.015 0.0981 0.2094
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0182 0.0389
Loa Loa (eye worm) hypothetical protein 0.031 0.272 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0177 0.1274 0.5
Echinococcus granulosus ryanodine receptor 44f 0.031 0.272 0.7275
Leishmania major hypothetical protein, conserved 0.012 0.0658 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0397 0.367 1
Echinococcus multilocularis geminin 0.0205 0.1576 0.1419
Loa Loa (eye worm) RNA binding protein 0.0076 0.0182 0.0669
Loa Loa (eye worm) ryanodine receptor 0.0183 0.1343 0.4938
Brugia malayi cation channel family protein 0.021 0.1631 0.3218
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0182 0.0389
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0182 0.0389
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0182 0.0389
Echinococcus granulosus geminin 0.0205 0.1576 0.3995
Schistosoma mansoni hypothetical protein 0.0205 0.1576 0.3362
Loa Loa (eye worm) ryanodine receptor 0.0116 0.0609 0.224
Echinococcus multilocularis ryanodine receptor 44f 0.031 0.272 0.2585
Schistosoma mansoni hypothetical protein 0.0205 0.1576 0.3362

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 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) 23.1093 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) 35.4813 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) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.