Detailed information for compound 154742

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.365 | Formula: C17H21N3O7
  • H donors: 2 H acceptors: 4 LogP: -1.7 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)OC[C@H]1C2=C(N3[C@]1(O)[C@@H]1[C@@H](N1C)C3)C(=O)C(C1(C2=O)OCCO1)C
  • InChi: 1S/C17H21N3O7/c1-7-12(21)11-10(14(22)17(7)26-3-4-27-17)8(6-25-15(18)23)16(24)13-9(19(13)2)5-20(11)16/h7-9,13,24H,3-6H2,1-2H3,(H2,18,23)/t7?,8-,9-,13-,16+,19?/m0/s1
  • InChiKey: AVVBHOBTHFCCFQ-OJXWZWIISA-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 thymidylate synthase 0.164 0.5542 0.6474
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2933 1 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0006 0.0007
Loa Loa (eye worm) dihydrofolate reductase 0.2516 0.856 1
Echinococcus granulosus acetylcholinesterase 0.0068 0.0117 0.013
Loa Loa (eye worm) acetylcholinesterase 1 0.0068 0.0117 0.0137
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.164 0.5542 0.6474
Loa Loa (eye worm) hypothetical protein 0.0068 0.0117 0.0137
Brugia malayi Dihydrofolate reductase 0.2516 0.856 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0006 0.0007
Echinococcus multilocularis acetylcholinesterase 0.0068 0.0117 0.013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.004 0.0039
Loa Loa (eye worm) hypothetical protein 0.0035 0.0006 0.0007
Brugia malayi beta-lactamase 0.0035 0.0006 0.0007
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0006 0.0007
Chlamydia trachomatis dihydrofolate reductase 0.2516 0.856 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.004 0.0039
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0006 0.0007
Echinococcus granulosus thymidylate synthase 0.164 0.5542 0.6472
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0054 0.0063
Echinococcus granulosus acetylcholinesterase 0.0068 0.0117 0.013
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.004 0.0046
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2933 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0006 0.0007
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.078 0.2576 0.2571
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.004 0.0039
Mycobacterium ulcerans thymidylate synthase 0.164 0.5542 0.6472
Brugia malayi dihydrofolate reductase family protein 0.2516 0.856 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0054 0.0063
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.004 0.0039
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0006 0.0007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.004 0.0046
Loa Loa (eye worm) hypothetical protein 0.0035 0.0006 0.0007
Echinococcus multilocularis carboxylesterase 5A 0.0068 0.0117 0.013
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2516 0.856 1
Loa Loa (eye worm) carboxylesterase 0.0068 0.0117 0.0137
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2516 0.856 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2933 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.004 0.0046
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2933 1 1
Echinococcus multilocularis dihydrofolate reductase 0.2516 0.856 1
Schistosoma mansoni dihydrofolate reductase 0.2516 0.856 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0054 0.0063
Echinococcus granulosus carboxylesterase 5A 0.0068 0.0117 0.013
Loa Loa (eye worm) hypothetical protein 0.0035 0.0006 0.0007
Brugia malayi beta-lactamase family protein 0.0035 0.0006 0.0007
Loa Loa (eye worm) hypothetical protein 0.0049 0.0054 0.0063
Brugia malayi Carboxylesterase family protein 0.0068 0.0117 0.0137
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.164 0.5542 0.6472
Echinococcus multilocularis thymidylate synthase 0.164 0.5542 0.6472
Loa Loa (eye worm) hypothetical protein 0.0035 0.0006 0.0007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.004 0.0046
Echinococcus granulosus dihydrofolate reductase 0.2516 0.856 1
Brugia malayi Carboxylesterase family protein 0.0068 0.0117 0.0137
Loa Loa (eye worm) thymidylate synthase 0.164 0.5542 0.6474
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.0662 0.0766
Brugia malayi hypothetical protein 0.078 0.2576 0.3009
Echinococcus multilocularis acetylcholinesterase 0.0068 0.0117 0.013
Loa Loa (eye worm) hypothetical protein 0.0068 0.0117 0.0137
Trichomonas vaginalis conserved hypothetical protein 0.078 0.2576 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2933 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0006 0.0007
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.0117 0.0137
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2516 0.856 1
Onchocerca volvulus 0.164 0.5542 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.004 0.0046
Mycobacterium tuberculosis Hypothetical protein 0.078 0.2576 0.3004
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.164 0.5542 0.6472
Brugia malayi beta-lactamase family protein 0.0035 0.0006 0.0007

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.4 uM In vitro anticellular activity against HeLa cells. ChEMBL. 1495011
IC50 (functional) = 4.4 uM In vitro anticellular activity against HeLa cells. ChEMBL. 1495011
ILS max (functional) = 73 % In vivo antitumor activity against P388 leukemia cells (ip)in mice and maximal increase in life span calculated as (T/C-1)*100 at the optimal dose of 5 mg/kg (%ILS max of mitomycin C at the optimal dose of 4.0 mg/kg). ChEMBL. 1495011
ILS max (functional) = 73 % In vivo antitumor activity against P388 leukemia cells (ip)in mice and maximal increase in life span calculated as (T/C-1)*100 at the optimal dose of 5 mg/kg (%ILS max of mitomycin C at the optimal dose of 4.0 mg/kg). ChEMBL. 1495011

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1495011

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

1 literature reference was collected for this gene.

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