Detailed information for compound 1421677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.594 | Formula: C22H25N5O5S2
  • H donors: 2 H acceptors: 5 LogP: 3.68 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCn1c(SCC(=O)Nc2oc(c3c2c(O)nnc3C)C)nc2c(c1=O)cc(s2)CC
  • InChi: 1S/C22H25N5O5S2/c1-5-13-9-14-20(34-13)24-22(27(21(14)30)7-6-8-31-4)33-10-15(28)23-19-17-16(12(3)32-19)11(2)25-26-18(17)29/h9H,5-8,10H2,1-4H3,(H,23,28)(H,26,29)
  • InChiKey: ZGBPSBQOLLLHCS-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi MH2 domain containing protein 0.048 0.4452 0.4452
Echinococcus granulosus GPCR family 2 0.0328 0.2942 0.8179
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0053 0.0205 1
Brugia malayi RNA recognition motif domain containing protein 0.0394 0.3596 0.3596
Schistosoma mansoni hypothetical protein 0.0328 0.2942 0.4369
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0053 0.0205 0.0569
Loa Loa (eye worm) hypothetical protein 0.0052 0.0192 0.0192
Schistosoma mansoni hypothetical protein 0.0709 0.6733 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0328 0.2942 0.8179
Brugia malayi hypothetical protein 0.0087 0.0544 0.0544
Toxoplasma gondii isocitrate dehydrogenase 0.0053 0.0205 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0053 0.0205 0.0217
Loa Loa (eye worm) hypothetical protein 0.0328 0.2942 0.2942
Brugia malayi Latrophilin receptor protein 2 0.0328 0.2942 0.2942
Brugia malayi latrophilin 2 splice variant baaae 0.0709 0.6733 0.6733
Echinococcus multilocularis geminin 0.0205 0.1713 0.1817
Brugia malayi Isocitrate dehydrogenase 0.0053 0.0205 0.0205
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3596 0.5341
Loa Loa (eye worm) hypothetical protein 0.1037 1 1
Echinococcus multilocularis GPCR, family 2 0.0328 0.2942 0.312
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9428 1
Schistosoma mansoni hypothetical protein 0.0328 0.2942 0.4369
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0328 0.2942 0.8179
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0053 0.0205 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0053 0.0205 0.0217
Loa Loa (eye worm) hypothetical protein 0.0087 0.0544 0.0544
Loa Loa (eye worm) TAR-binding protein 0.0394 0.3596 0.3596
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0053 0.0205 1
Brugia malayi hypothetical protein 0.0052 0.0192 0.0192
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3596 0.5341
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0053 0.0205 0.0217
Brugia malayi RNA binding protein 0.0394 0.3596 0.3596
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0053 0.0205 1
Schistosoma mansoni hypothetical protein 0.0205 0.1713 0.2544
Toxoplasma gondii isocitrate dehydrogenase 0.0053 0.0205 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0053 0.0205 1
Loa Loa (eye worm) hypothetical protein 0.0709 0.6733 0.6733
Brugia malayi Calcitonin receptor-like protein seb-1 0.1037 1 1
Schistosoma mansoni hypothetical protein 0.0328 0.2942 0.4369
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0328 0.2942 0.312
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0053 0.0205 0.0304
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0053 0.0205 1
Schistosoma mansoni eyes absent homolog 0.0087 0.0544 0.0808
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0328 0.2942 0.312
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3596 0.5341
Loa Loa (eye worm) hypothetical protein 0.0087 0.0544 0.0544
Echinococcus multilocularis isocitrate dehydrogenase 0.0053 0.0205 0.0217
Loa Loa (eye worm) transcription factor SMAD2 0.048 0.4452 0.4452
Schistosoma mansoni hypothetical protein 0.0205 0.1713 0.2544
Loa Loa (eye worm) isocitrate dehydrogenase 0.0053 0.0205 0.0205
Echinococcus granulosus tar DNA binding protein 0.0394 0.3596 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0053 0.0205 0.0217
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0053 0.0205 1
Brugia malayi TAR-binding protein 0.0394 0.3596 0.3596
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3596 0.5341
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0394 0.3596 0.3596
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1037 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0328 0.2942 0.2942
Schistosoma mansoni tar DNA-binding protein 0.0394 0.3596 0.5341
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0053 0.0205 1
Brugia malayi hypothetical protein 0.0034 0.0009 0.0009
Loa Loa (eye worm) MH2 domain-containing protein 0.048 0.4452 0.4452
Echinococcus granulosus geminin 0.0205 0.1713 0.4762
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0328 0.2942 0.2942
Echinococcus multilocularis tar DNA binding protein 0.0394 0.3596 0.3814
Loa Loa (eye worm) RNA binding protein 0.0394 0.3596 0.3596
Schistosoma mansoni hypothetical protein 0.0328 0.2942 0.4369
Brugia malayi isocitrate dehydrogenase 0.0053 0.0205 0.0205

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.92 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) 8.1961 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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
Plasmodium falciparum 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.

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