Detailed information for compound 1541781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 582.689 | Formula: C34H38N4O5
  • H donors: 2 H acceptors: 4 LogP: 2.8 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCOCC1)Cc1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CCc1ccccc1
  • InChi: 1S/C34H38N4O5/c39-31(35-29-15-11-27(12-16-29)34(42)37-19-21-43-22-20-37)23-26-8-13-30(14-9-26)36-33(41)28-7-4-18-38(24-28)32(40)17-10-25-5-2-1-3-6-25/h1-3,5-6,8-9,11-16,28H,4,7,10,17-24H2,(H,35,39)(H,36,41)
  • InChiKey: WHNBLQNZVLLLLE-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 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0191 0.3648 0.3457
Brugia malayi hypothetical protein 0.0026 0.0292 0.019
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0159 0.3001 0.7655
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0079 0.1368 0.3489
Echinococcus multilocularis geminin 0.0205 0.3921 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0159 0.3001 0.7655
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3648 0.5396
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0079 0.1368 1
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3648 0.5396
Brugia malayi isocitrate dehydrogenase 0.0079 0.1368 0.1277
Brugia malayi Calcitonin receptor-like protein seb-1 0.0504 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0344 0.6761 0.6726
Schistosoma mansoni hypothetical protein 0.0205 0.3921 0.58
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0079 0.1368 0.3489
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0079 0.1368 1
Schistosoma mansoni hypothetical protein 0.0344 0.6761 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0159 0.3001 0.2791
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0079 0.1368 0.3489
Toxoplasma gondii isocitrate dehydrogenase 0.0079 0.1368 1
Brugia malayi RNA binding protein 0.0191 0.3648 0.3581
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0079 0.1368 1
Loa Loa (eye worm) hypothetical protein 0.018 0.343 0.3232
Toxoplasma gondii isocitrate dehydrogenase 0.0079 0.1368 1
Brugia malayi RNA recognition motif domain containing protein 0.0191 0.3648 0.3581
Echinococcus granulosus geminin 0.0205 0.3921 1
Echinococcus multilocularis GPCR, family 2 0.0159 0.3001 0.7655
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0079 0.1368 1
Loa Loa (eye worm) TAR-binding protein 0.0191 0.3648 0.3457
Loa Loa (eye worm) hypothetical protein 0.0159 0.3001 0.2791
Schistosoma mansoni hypothetical protein 0.0159 0.3001 0.444
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0504 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0079 0.1368 0.2024
Brugia malayi Isocitrate dehydrogenase 0.0079 0.1368 0.1277
Brugia malayi TAR-binding protein 0.0191 0.3648 0.3581
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0079 0.1368 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0079 0.1368 1
Schistosoma mansoni hypothetical protein 0.0159 0.3001 0.444
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.3921 0.58
Echinococcus multilocularis tar DNA binding protein 0.0191 0.3648 0.9304
Echinococcus multilocularis isocitrate dehydrogenase 0.0079 0.1368 0.3489
Schistosoma mansoni hypothetical protein 0.0159 0.3001 0.444
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0079 0.1368 0.3489
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3648 0.5396
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0159 0.3001 0.7655
Echinococcus granulosus tar DNA binding protein 0.0191 0.3648 0.9304
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0079 0.1368 0.3489
Loa Loa (eye worm) isocitrate dehydrogenase 0.0079 0.1368 0.1108
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0079 0.1368 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0159 0.3001 0.2928
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3648 0.5396
Loa Loa (eye worm) hypothetical protein 0.0344 0.6761 0.6663
Brugia malayi Latrophilin receptor protein 2 0.0159 0.3001 0.2928
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0079 0.1368 1
Echinococcus granulosus GPCR family 2 0.0159 0.3001 0.7655
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3648 0.5396
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0159 0.3001 0.7655
Schistosoma mansoni hypothetical protein 0.0159 0.3001 0.444
Brugia malayi N-terminal motif family protein 0.018 0.343 0.336
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.018 0.343 0.5
Loa Loa (eye worm) RNA binding protein 0.0191 0.3648 0.3457

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 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.

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