Detailed information for compound 1507828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.517 | Formula: C19H31NO7S
  • H donors: 1 H acceptors: 3 LogP: 1.23 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1[C@@H](O[C@H]2[C@@]34[C@H]1C[C@@H](O)[C@H]([C@@H]4CC[C@@](O2)(OO3)C)C)N1CCS(=O)(=O)CC1
  • InChi: 1S/C19H31NO7S/c1-11-13-4-5-18(3)25-17-19(13,27-26-18)14(10-15(11)21)12(2)16(24-17)20-6-8-28(22,23)9-7-20/h11-17,21H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,16+,17+,18-,19+/m0/s1
  • InChiKey: WQVFGNHFXQRKSQ-KDAOWOHASA-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
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0327216 1 0.5
Schistosoma mansoni CREB-binding protein 2 0.0137218 0.276007 0.192743
Trichomonas vaginalis N-myristoyl transferase, putative 0.0189105 0.473724 0.319541
Trichomonas vaginalis conserved hypothetical protein 0.0327216 1 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0189105 0.473724 1
Trypanosoma brucei N-myristoyl transferase, putative 0.0189105 0.473724 0.5
Leishmania major N-myristoyl transferase, putative 0.0189105 0.473724 0.40449
Loa Loa (eye worm) N-myristoyltransferase 2 0.0189105 0.473724 1
Schistosoma mansoni N-myristoyltransferase 0.0189105 0.473724 1
Loa Loa (eye worm) CBP-B 0.00953467 0.116454 0.245827
Trypanosoma brucei N-myristoyltransferase 0.0189105 0.473724 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0189105 0.473724 1
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0189105 0.473724 0.5
Brugia malayi N-myristoyltransferase 2 0.0189105 0.473724 1
Giardia lamblia CDC72 0.0189105 0.473724 0.5
Loa Loa (eye worm) hypothetical protein 0.012483 0.2288 0.482981
Echinococcus granulosus choline O acetyltransferase 0.012483 0.2288 0.385992
Trypanosoma cruzi N-myristoyl transferase, putative 0.0189105 0.473724 1
Brugia malayi TAZ zinc finger family protein 0.0137218 0.276007 0.192743
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0189105 0.473724 1
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0189105 0.473724 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0327216 1 0.5
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0189105 0.473724 1
Loa Loa (eye worm) choline O-acetyltransferase 0.012483 0.2288 0.482981
Leishmania major phosphoinositide phosphatase 0.0327216 1 1
Echinococcus multilocularis choline O acetyltransferase 0.012483 0.2288 0.324098
Echinococcus granulosus CREB binding protein 0.0137218 0.276007 0.504338
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0137218 0.276007 0.192743

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 84.9 ng.hr/ml AUC in healthy human plasma assessed as metabolite BAY 78-1789 AUC at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
AUC (ADMET) = 95.9 ng.hr/ml AUC in healthy human plasma assessed as metabolite BAY 78-1789 AUC at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
AUC (ADMET) = 165.1 ng.hr/ml AUC in healthy human plasma assessed as metabolite BAY 78-1789 AUC at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
AUC (ADMET) = 213.1 ng.hr/ml AUC in healthy human plasma assessed as metabolite BAY 78-1789 AUC at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
AUC (ADMET) = 294.8 ng.hr/ml AUC (0 to infinity) in healthy human plasma assessed as metabolite BAY 78-1789 AUC (0 to infinity) at 80 mg, po administered as single ascending doses during 10 hrs overnight fasting state ChEMBL. 18559649
Cmax (ADMET) = 22.5 ng/ml Cmax in healthy human plasma assessed as metabolite BAY 78-1789 Cmax at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
Cmax (ADMET) = 27.8 ng/ml Cmax in healthy human plasma assessed as metabolite BAY 78-1789 Cmax at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
Cmax (ADMET) = 38.2 ng/ml Cmax in healthy human plasma assessed as metabolite BAY 78-1789 Cmax at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
Cmax (ADMET) = 51.9 ng/ml Cmax in healthy human plasma assessed as metabolite BAY 78-1789 Cmax at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
Cmax (ADMET) = 74.3 ng/ml Cmax in healthy human plasma assessed as metabolite BAY 78-1789 Cmax at 80 mg, po administered as single ascending doses during 10 hrs overnight fasting state ChEMBL. 18559649
IC50 (functional) = 2.3 ng/ml Antimalarial activity against Plasmodium falciparum K1 in human plasma assessed as inhibition of hypoxanthine uptake by intraerythrocytic malaria parasites by hypoxanthine incorporation assay ChEMBL. 18559649
T1/2 (ADMET) = 1.52 hr Half life in healthy human plasma assessed as metabolite BAY 78-1789 Half life at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
T1/2 (ADMET) = 1.59 hr Half-life in healthy human plasma assessed as metabolite BAY 78-1789 half-life at 80 mg, po administered as single ascending doses during 10 hrs overnight fasting state ChEMBL. 18559649
T1/2 (ADMET) = 1.69 hr Half life in healthy human plasma assessed as metabolite BAY 78-1789 Half life at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
T1/2 (ADMET) = 1.83 hr Half life in healthy human plasma assessed as metabolite BAY 78-1789 Half life at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
T1/2 (ADMET) = 1.86 hr Half life in healthy human plasma assessed as metabolite BAY 78-1789 Half life at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
Tmax (ADMET) = 2 hr Tmax in healthy human plasma assessed as metabolite BAY 78-1789 Tmax at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
Tmax (ADMET) = 2 hr Tmax in healthy human plasma assessed as metabolite BAY 78-1789 Tmax at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 1 day ChEMBL. 18559649
Tmax (ADMET) = 2.5 hr Tmax in healthy human plasma assessed as metabolite BAY 78-1789 Tmax at 40 mg, po administered as two 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649
Tmax (ADMET) = 2.5 hr Tmax in healthy human plasma assessed as metabolite BAY 78-1789 Tmax at 80 mg, po administered as four 20 mg immediate release tablets daily for 3 days during 10 hrs overnight fasting state measured after 3 day ChEMBL. 18559649

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 18559649

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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