Detailed information for compound 216034
Basic information
Technical information
- Name: Unnamed compound
- MW: 466.49 | Formula: C23H26N6O5
-
H donors: 5
H acceptors: 8
LogP: 1.75
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(c1ccc(cc1)C(=O)NC(C(=O)O)CCC(=O)O)Cc1ccc2c(n1)c(N)nc(n2)N
- InChi: 1S/C23H26N6O5/c1-2-12(11-15-7-8-16-19(26-15)20(24)29-23(25)28-16)13-3-5-14(6-4-13)21(32)27-17(22(33)34)9-10-18(30)31/h3-8,12,17H,2,9-11H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,28,29)
- InChiKey: ODUVEXGYNIEOHD-UHFFFAOYSA-N
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 |
|---|---|---|---|---|
| Entamoeba histolytica | carbonic anhydrase, putative | 0.1577 | 0.7242 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.197 | 0.9134 | 1 |
| Mycobacterium tuberculosis | Beta-carbonic anhydrase CanB | 0.0987 | 0.4397 | 0.9256 |
| Schistosoma mansoni | carbonic anhydrase | 0.1577 | 0.7242 | 0.6458 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.197 | 0.9134 | 1 |
| Mycobacterium ulcerans | carbonic anhydrase | 0.1651 | 0.7595 | 1 |
| Echinococcus multilocularis | carbonic anhydrase II | 0.197 | 0.9134 | 1 |
| Mycobacterium ulcerans | carbonic anhydrase | 0.1577 | 0.7242 | 0.9536 |
| Wolbachia endosymbiont of Brugia malayi | N-acetylglucosamine-1-phosphate uridyltransferase | 0.0077 | 0.0014 | 0.5 |
| Onchocerca volvulus | Putative sulfate transporter | 0.0223 | 0.0717 | 1 |
| Brugia malayi | Putative carbonic anhydrase 5 precursor | 0.197 | 0.9134 | 1 |
| Echinococcus granulosus | carbonic anhydrase | 0.0861 | 0.3793 | 0.4143 |
| Onchocerca volvulus | 0.0223 | 0.0717 | 1 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1651 | 0.7595 | 1 |
| Plasmodium falciparum | carbonic anhydrase | 0.0861 | 0.3793 | 0.5 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.197 | 0.9134 | 0.5 |
| Mycobacterium tuberculosis | Probable conserved transmembrane protein | 0.0257 | 0.0883 | 0.1835 |
| Mycobacterium tuberculosis | Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) | 0.0848 | 0.3728 | 0.7843 |
| Leishmania major | carbonic anhydrase-like protein | 0.197 | 0.9134 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.197 | 0.9134 | 1 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.197 | 0.9134 | 0.5 |
| Echinococcus granulosus | carbonic anhydrase | 0.0861 | 0.3793 | 0.4143 |
| Mycobacterium leprae | CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 0.1577 | 0.7242 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0861 | 0.3793 | 0.5 |
| Mycobacterium leprae | Probable transmembrane transport protein | 0.0257 | 0.0883 | 0.1219 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.197 | 0.9134 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1651 | 0.7595 | 1 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.197 | 0.9134 | 0.8606 |
| Echinococcus granulosus | carbonic anhydrase | 0.0861 | 0.3793 | 0.4143 |
| Mycobacterium tuberculosis | Beta-carbonic anhydrase | 0.106 | 0.475 | 1 |
| Echinococcus granulosus | carbonic anhydrase II | 0.197 | 0.9134 | 1 |
| Wolbachia endosymbiont of Brugia malayi | 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase | 0.0077 | 0.0014 | 0.5 |
| Loa Loa (eye worm) | carbonic anhydrase 3 | 0.197 | 0.9134 | 0.8606 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ILS (functional) | = 235 % | Compound was evaluated for antitumor activity against L1210 leukemia in mice and percent increase in life span was determined. | ChEMBL. | 6699882 |
| ILS (functional) | = 235 % | Compound was evaluated for antitumor activity against L1210 leukemia in mice and percent increase in life span was determined. | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.000000001 % | Compound was evaluated for 50% inhibition of the enzyme Dihydrofolate reductase (DHFR) from Streptococcus faecium | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.000000001 % | Compound was evaluated for 50% inhibition of the enzyme Dihydrofolate reductase (DHFR) from Streptococcus faecium | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.000000016 % | Compound was evaluated for 50% inhibition of the enzyme Dihydrofolate reductase (DHFR) from Lactobacillus casei | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.000000016 % | Compound was evaluated for 50% inhibition of the enzyme Dihydrofolate reductase (DHFR) from Lactobacillus casei | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.00007 % | Compound was evaluated for 50% inhibition of the enzyme Thymidylate synthase (TS) from Streptococcus faecium | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.00007 % | Compound was evaluated for 50% inhibition of the enzyme Thymidylate synthase (TS) from Streptococcus faecium | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.00022 % | Compound was evaluated for 50% inhibition of the enzyme Thymidylate synthase (TS) from Lactobacillus casei | ChEMBL. | 6699882 |
| Inhibition (binding) | = 0.00022 % | Compound was evaluated for 50% inhibition of the enzyme Thymidylate synthase (TS) from Lactobacillus casei | ChEMBL. | 6699882 |
| Inhibition (functional) | = 0.003 % | Compound was evaluated for 50% inhibition of the growth of Lactobacillus casei ATCC7469 strain at folate concentration 1 ng/mL | ChEMBL. | 6699882 |
| Inhibition (functional) | = 0.17 % | Compound was evaluated for 50% inhibition of the growth of Streptococcus faecium ATCC8043 strain at folate concentration 1 ng/mL | ChEMBL. | 6699882 |
| Inhibition (functional) | = 11 % | Compound was evaluated for 50% inhibition of the growth of Pediococcus cerevisiae at folate concentration 1 ng/mL | ChEMBL. | 6699882 |
| Inhibition (functional) | = 1300 % | Compound was evaluated for 50% inhibition of the growth of Streptococcus faecium MTX resistant strain at folate concentration 1 ng/mL | ChEMBL. | 6699882 |
| Inhibition (functional) | > 2000 % | Compound was evaluated for 50% inhibition of the growth of Lactobacillus casei MTX resistant strain at folate concentration 1 ng/mL | ChEMBL. | 6699882 |
| LD10 (ADMET) | = 1.5 mg kg-1 | Compound was evaluated for antitumor activity against L1210 leukemia in mice and LD10 was determined 24 hour after subcutaneous administration of the compound in 10 E 6 cells implanted intraperitoneally. | ChEMBL. | 6699882 |
| LD10 (ADMET) | = 1.5 mg kg-1 | Compound was evaluated for antitumor activity against L1210 leukemia in mice and LD10 was determined 24 hour after subcutaneous administration of the compound in 10 E 6 cells implanted intraperitoneally. | ChEMBL. | 6699882 |
| MST (functional) | = 23.8 day | Compound was evaluated for antitumor activity against L1210 leukemia in mice and median survival time was determined at ten animals per run. | ChEMBL. | 6699882 |
| MST (functional) | = 23.8 day | Compound was evaluated for antitumor activity against L1210 leukemia in mice and median survival time was determined at ten animals per run. | ChEMBL. | 6699882 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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.
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
- ChEMBL: CHEMBL125450
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.