Detailed information for compound 402986
Basic information
Technical information
- Name: Unnamed compound
- MW: 1783.8 | Formula: C80H106N18O29
-
H donors: 24
H acceptors: 28
LogP: -1.69
Rotable bonds: 43
Rule of 5 violations (Lipinski): 4 - SMILES: CCCCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NCC(=O)NC(CCCNC(=O)c2cc(ccc2N)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC1C)CC(=O)c1ccccc1N)C(CC(=O)O)C)CO)CC(=O)O)CC(=O)O)CC(=O)N)Cc1c[nH]c2c1cccc2
- InChi: 1S/C80H106N18O29/c1-5-6-7-8-9-10-11-22-59(102)90-50(28-42-34-85-48-20-15-13-17-43(42)48)73(118)93-51(30-58(83)101)74(119)95-54(33-65(111)112)75(120)98-67-40(4)127-80(126)55(29-57(100)44-18-12-14-19-46(44)81)96-78(123)66(38(2)26-62(105)106)97-76(121)56(37-99)91-61(104)35-86-70(115)52(31-63(107)108)92-68(113)39(3)88-72(117)53(32-64(109)110)94-71(116)49(89-60(103)36-87-77(67)122)21-16-25-84-69(114)45-27-41(79(124)125)23-24-47(45)82/h12-15,17-20,23-24,27,34,38-40,49-56,66-67,85,99H,5-11,16,21-22,25-26,28-33,35-37,81-82H2,1-4H3,(H2,83,101)(H,84,114)(H,86,115)(H,87,122)(H,88,117)(H,89,103)(H,90,102)(H,91,104)(H,92,113)(H,93,118)(H,94,116)(H,95,119)(H,96,123)(H,97,121)(H,98,120)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,124,125)
- InChiKey: VDQGPTYZMUVATR-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 |
|---|---|---|---|---|
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0021 | 1 | 1 |
| Trypanosoma brucei | calcium/calmodulin-dependent protein kinase, putative | 0.0009 | 0.3936 | 1 |
| Echinococcus granulosus | 3-phosphoinositide-dependent protein kinase 1 | 0.0021 | 1 | 1 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2B | 0.0009 | 0.3939 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Plasmodium vivax | calcium-dependent protein kinase 3, putative | 0.0009 | 0.3939 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0021 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0021 | 1 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Plasmodium falciparum | calcium-dependent protein kinase 5 | 0.0009 | 0.3939 | 0.5 |
| Leishmania major | protein kinase, putative | 0.0009 | 0.3936 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Trypanosoma cruzi | CAMK/CAMKL family protein kinase, putative | 0 | 0 | 0.5 |
| Plasmodium falciparum | calcium-dependent protein kinase 1 | 0.0009 | 0.3939 | 0.5 |
| Echinococcus multilocularis | 3 phosphoinositide dependent protein kinase 1 | 0.0021 | 1 | 1 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK2A | 0.0009 | 0.3939 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0021 | 1 | 1 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0009 | 0.3936 | 0.0279 |
| Loa Loa (eye worm) | AGC/PDK1 protein kinase | 0.0021 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0021 | 1 | 1 |
| Plasmodium falciparum | calcium-dependent protein kinase 3 | 0.0009 | 0.3939 | 0.5 |
| Plasmodium vivax | calcium-dependent protein kinase 1, putative | 0.0009 | 0.3939 | 0.5 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0009 | 0.3936 | 0.0279 |
| Plasmodium falciparum | calcium-dependent protein kinase 4 | 0.0009 | 0.3939 | 0.5 |
| Entamoeba histolytica | protein kinase, putative | 0.0021 | 1 | 1 |
| Plasmodium vivax | calcium-dependent protein kinase 4, putative | 0.0009 | 0.3939 | 0.5 |
| Plasmodium vivax | calcium-dependent protein kinase, putative | 0.0009 | 0.3939 | 0.5 |
| Plasmodium falciparum | calcium-dependent protein kinase 2 | 0.0009 | 0.3939 | 0.5 |
| Loa Loa (eye worm) | AGC/PDK1 protein kinase | 0.0021 | 1 | 1 |
| Toxoplasma gondii | calcium-dependent protein kinase CDPK3 | 0.0009 | 0.3939 | 1 |
| Trypanosoma cruzi | CAMK/CAMKL family protein kinase, putative | 0 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | = 1.25 ug ml-1 | Antibacterial activity against methicillin suscceptible Staphylococcus aureus ATCC 29213 (MSSA ) | ChEMBL. | 14622998 |
| MIC (functional) | = 3.1 ug ml-1 | Antibacterial activity against methicillin resistant Staphylococcus aureus ATCC 43300 (MRSA) | ChEMBL. | 14622998 |
| MIC (functional) | = 10 ug ml-1 | Antibacterial activity against Enterococcus faecium ATCC 6569 | ChEMBL. | 14622998 |
| MIC (functional) | = 12.5 ug ml-1 | Antibacterial activity against Enterococcus faecalis ATCC 49452 | ChEMBL. | 14622998 |
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.
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.