Detailed information for compound 606975

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.559 | Formula: C32H26N2O5
  • H donors: 1 H acceptors: 3 LogP: 4.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1ccc(cc1)C1C2=C(O)CC(CC2=Nc2c(N1C(=O)c1ccccc1)cccc2)c1ccco1
  • InChi: 1S/C32H26N2O5/c1-38-32(37)22-15-13-20(14-16-22)30-29-25(18-23(19-27(29)35)28-12-7-17-39-28)33-24-10-5-6-11-26(24)34(30)31(36)21-8-3-2-4-9-21/h2-17,23,30,35H,18-19H2,1H3
  • InChiKey: BNLXGGRSRUPKRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi beta-lactamase 0.0072 0.0618 0.1686
Echinococcus multilocularis geminin 0.0167 0.2939 0.8021
Brugia malayi RNA binding protein 0.0197 0.3664 1
Schistosoma mansoni hypothetical protein 0.0069 0.0545 0.1488
Onchocerca volvulus 0.0072 0.0618 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0618 0.5
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0048 0.0049 0.0134
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.1318 0.3596
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.0618 0.1686
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0085 0.0951 1
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0618 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.1318 0.3596
Mycobacterium ulcerans lipase LipD 0.0072 0.0618 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0545 0.1488
Loa Loa (eye worm) hypothetical protein 0.0072 0.0618 0.1686
Echinococcus granulosus geminin 0.0167 0.2939 0.8021
Trichomonas vaginalis esterase, putative 0.0072 0.0618 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.3664 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.0618 0.1686
Loa Loa (eye worm) hypothetical protein 0.0072 0.0618 0.1686
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0618 0.1686
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0085 0.0951 1
Schistosoma mansoni tar DNA-binding protein 0.0197 0.3664 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0951 0.2594
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.1318 0.3596
Loa Loa (eye worm) TAR-binding protein 0.0197 0.3664 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0618 0.1686
Loa Loa (eye worm) hypothetical protein 0.0072 0.0618 0.1686
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0618 0.5
Toxoplasma gondii ABC1 family protein 0.0072 0.0618 0.6307
Loa Loa (eye worm) hypothetical protein 0.0069 0.0545 0.1488
Mycobacterium ulcerans hypothetical protein 0.0072 0.0618 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0085 0.0951 0.2594
Echinococcus multilocularis tar DNA binding protein 0.0197 0.3664 1
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0618 0.5
Echinococcus granulosus expressed protein 0.0048 0.0049 0.0134
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.0618 0.1686
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.0618 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0618 0.1686
Schistosoma mansoni hypothetical protein 0.0167 0.2939 0.8021
Brugia malayi beta-lactamase family protein 0.0072 0.0618 0.1686
Onchocerca volvulus 0.0072 0.0618 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0048 0.0049 0.0134
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0085 0.0951 0.2594
Brugia malayi TAR-binding protein 0.0197 0.3664 1
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0618 0.6307
Schistosoma mansoni tar DNA-binding protein 0.0197 0.3664 1
Mycobacterium leprae conserved hypothetical protein 0.0072 0.0618 0.5
Loa Loa (eye worm) RNA binding protein 0.0197 0.3664 1
Loa Loa (eye worm) beta-lactamase 0.0072 0.0618 0.1686
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.0618 0.1686
Schistosoma mansoni hypothetical protein 0.0085 0.0951 0.2594
Loa Loa (eye worm) hypothetical protein 0.0072 0.0618 0.1686
Mycobacterium leprae Probable lipase LipE 0.0072 0.0618 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0072 0.0618 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.2939 0.8021
Mycobacterium ulcerans esterase/lipase LipP 0.0072 0.0618 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0618 0.1686
Schistosoma mansoni tar DNA-binding protein 0.0197 0.3664 1
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0618 0.5
Onchocerca volvulus 0.0072 0.0618 0.5
Brugia malayi hypothetical protein 0.0077 0.0749 0.2045
Echinococcus multilocularis expressed protein 0.0048 0.0049 0.0134
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0085 0.0951 0.2594
Echinococcus granulosus tar DNA binding protein 0.0197 0.3664 1
Schistosoma mansoni tar DNA-binding protein 0.0197 0.3664 1
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0618 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0618 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0085 0.0951 0.2594
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.3664 1
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0048 0.0049 0.0134
Mycobacterium ulcerans beta-lactamase 0.0072 0.0618 0.5
Leishmania major hypothetical protein, conserved 0.0072 0.0618 0.5
Brugia malayi hypothetical protein 0.0077 0.0749 0.2045
Brugia malayi beta-lactamase family protein 0.0072 0.0618 0.1686
Schistosoma mansoni tar DNA-binding protein 0.0197 0.3664 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.1318 0.3596
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0085 0.0951 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.033 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.387 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.579 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.579 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.322 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.322 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) > 4.78 uM NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101
IFI promiscuity index = 0.04082 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Schizont size (functional) = 140.38 um NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783
Plasmodium yoelii ChEMBL23 22096101

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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