Detailed information for compound 1526313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.525 | Formula: C27H28N2
  • H donors: 1 H acceptors: 0 LogP: 6.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1NC[C@H](N(C1)CCc1cccc2c1cccc2)Cc1cccc2c1cccc2
  • InChi: 1S/C27H28N2/c1-3-13-26-21(7-1)9-5-11-23(26)15-17-29-18-16-28-20-25(29)19-24-12-6-10-22-8-2-4-14-27(22)24/h1-14,25,28H,15-20H2/t25-/m1/s1
  • InChiKey: MQXYIJLFFYAVPF-RUZDIDTESA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Onchocerca volvulus 0.0281 0.2448 1
Echinococcus multilocularis geminin 0.0205 0.1617 0.1617
Brugia malayi bZIP transcription factor family protein 0.0358 0.3281 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0358 0.3281 0.3281
Schistosoma mansoni aryl hydrocarbon receptor 0.01 0.0487 0.1908
Brugia malayi hypoxia-induced factor 1 0.031 0.2761 0.8414
Schistosoma mansoni single-minded 0.01 0.0487 0.1908
Schistosoma mansoni hypothetical protein 0.0205 0.1617 0.6329
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0054 0.0164
Loa Loa (eye worm) hypothetical protein 0.0336 0.3043 0.9584
Loa Loa (eye worm) hypothetical protein 0.0349 0.3175 1
Echinococcus granulosus geminin 0.0205 0.1617 0.4927
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0358 0.3281 1
Schistosoma mansoni hypothetical protein 0.0205 0.1617 0.6329
Brugia malayi PAS domain containing protein 0.01 0.0487 0.1485
Brugia malayi bHLH-PAS transcription factor 0.0074 0.0205 0.0626
Echinococcus granulosus single minded 2 0.0074 0.0205 0.0626
Loa Loa (eye worm) hypoxia-induced factor 1 0.031 0.2761 0.8695
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0054 0.0164
Brugia malayi hypothetical protein 0.0336 0.3043 0.9273
Brugia malayi hypothetical protein 0.0281 0.2448 0.7461
Loa Loa (eye worm) hypothetical protein 0.006 0.0054 0.0169
Schistosoma mansoni hypothetical protein 0.0291 0.2555 1
Mycobacterium ulcerans putative regulatory protein 0.0074 0.0205 0.5
Schistosoma mansoni jun-related protein 0.0291 0.2555 1
Echinococcus multilocularis transfer RNA-Lys 0.0074 0.0205 0.0205
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0054 0.0169
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2408 0.5
Echinococcus multilocularis jun protein 0.0358 0.3281 0.3281
Echinococcus granulosus jun protein 0.0358 0.3281 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 12.99 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) 18.3564 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) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

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