Detailed information for compound 605307

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 617.778 | Formula: C35H47N5O5
  • H donors: 3 H acceptors: 4 LogP: 4.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](CC1CCCCC1)C(=O)N1[C@H]2CCC1)O)C(C)C
  • InChi: 1S/C35H47N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h7,11-12,18,20-21,23,25,27-29,36,44H,4-6,8-10,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
  • InChiKey: LQANNGJZHGHHEB-HJPBWRTMSA-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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1905 0.3078
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.6187 0.6187
Schistosoma mansoni hypothetical protein 0.0034 0.3937 0.3937
Schistosoma mansoni hypothetical protein 0.0016 0.0146 0.0146
Echinococcus multilocularis GPCR, family 2 0.0016 0.0146 0.0146
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.3937 0.3937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1905 0.3078
Echinococcus granulosus tar DNA binding protein 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.3937 0.3937
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.4826 0.78
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Echinococcus multilocularis tar DNA binding protein 0.0063 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0045 0.6187 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1905 0.3078
Schistosoma mansoni hypothetical protein 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1897 0.3066
Giardia lamblia GTOR 0.0045 0.6187 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0146 0.0146
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.429 0.6934
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0045 0.6187 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1897 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.4283 0.6922
Trypanosoma cruzi target of rapamycin kinase 3 0.0036 0.429 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0045 0.6187 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.4283 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2441 0.3945
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.6187 1
Loa Loa (eye worm) TAR-binding protein 0.0063 1 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0045 0.6187 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.6187 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.2921 0.4722
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0045 0.6187 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.3122 0.5047
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.3802 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2441 0.3945
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.7205 0.7205
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.7205 0.7205
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1897 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0045 0.6187 0.6187
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0146 0.0146
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0045 0.6187 0.6187
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0146 0.0146
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0045 0.6187 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0045 0.6187 0.6187
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0045 0.6187 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.4283 0.6922
Brugia malayi TAR-binding protein 0.0063 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0045 0.6187 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.4283 0.6922
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0045 0.6187 0.6187
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.3802 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2385 0.3855
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.1905 0.3078
Echinococcus granulosus GPCR family 2 0.0016 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.005 0.7205 0.7205
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.7205 0.7205
Schistosoma mansoni hypothetical protein 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.6187 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0036 0.429 0.6934
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.1281 0.207
Loa Loa (eye worm) RNA binding protein 0.0063 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 1 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0019 0.0745 0.1204
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0146 0.0146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2441 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.4283 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.2385 0.3855
Schistosoma mansoni hypothetical protein 0.0016 0.0146 0.0146

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 11.37 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 11.37 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.768 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.768 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.155 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.155 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.09524 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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