Detailed information for compound 1193199
Basic information
Technical information
- Name: Unnamed compound
- MW: 660.719 | Formula: C30H44N8O9
-
H donors: 7
H acceptors: 8
LogP: 0.39
Rotable bonds: 27
Rule of 5 violations (Lipinski): 3 - SMILES: C=CCOC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)C)C)CCCNC(=N)NC(=O)NC)C)Cc1ccccc1
- InChi: 1S/C30H44N8O9/c1-6-15-47-24(40)17-22(28(44)45)36-26(42)23(16-20-11-8-7-9-12-20)38(5)27(43)21(35-25(41)18(2)34-19(3)39)13-10-14-33-29(31)37-30(46)32-4/h6-9,11-12,18,21-23H,1,10,13-17H2,2-5H3,(H,34,39)(H,35,41)(H,36,42)(H,44,45)(H4,31,32,33,37,46)/t18-,21+,22+,23+/m1/s1
- InChiKey: VBZZFLKJINORQB-PVSGBFIBSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Serratia marcescens | Chitinase A | Starlite/ChEMBL | References |
| Serratia marcescens | Chitinase B | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.0101 | 0 | 0.5 |
| Loa Loa (eye worm) | chitinase I | 0.0182 | 0.0449 | 0.0449 |
| Loa Loa (eye worm) | hypothetical protein | 0.0359 | 0.1436 | 0.1436 |
| Loa Loa (eye worm) | leukotriene A4 hydrolase | 0.1901 | 1 | 1 |
| Trypanosoma cruzi | 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative | 0.0134 | 0.0185 | 0.1288 |
| Echinococcus multilocularis | leukotriene A 4 hydrolase | 0.1901 | 1 | 1 |
| Trypanosoma brucei | Emopamil binding protein, putative | 0.0134 | 0.0185 | 0.1288 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0234 | 0.0737 | 0.0737 |
| Brugia malayi | Endochitinase | 0.0182 | 0.0449 | 0.1046 |
| Loa Loa (eye worm) | hypothetical protein | 0.0155 | 0.03 | 0.03 |
| Leishmania major | hypothetical protein, conserved | 0.0134 | 0.0185 | 0.1288 |
| Onchocerca volvulus | Putative endochitinase | 0.0182 | 0.0449 | 1 |
| Toxoplasma gondii | aminopeptidase n, putative | 0.0101 | 0 | 0.5 |
| Trypanosoma cruzi | Emopamil binding protein, putative | 0.0134 | 0.0185 | 0.1288 |
| Echinococcus multilocularis | geminin | 0.0167 | 0.0369 | 0.0369 |
| Plasmodium falciparum | M1-family alanyl aminopeptidase | 0.0101 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.0101 | 0 | 0.5 |
| Entamoeba histolytica | chitinase, putative | 0.0182 | 0.0449 | 1 |
| Onchocerca volvulus | Putative endochitinase | 0.0182 | 0.0449 | 1 |
| Onchocerca volvulus | Putative endochitinase | 0.0182 | 0.0449 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0234 | 0.0737 | 0.0737 |
| Mycobacterium ulcerans | chitinase/cellulase | 0.0155 | 0.03 | 1 |
| Trypanosoma cruzi | 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative | 0.0134 | 0.0185 | 0.1288 |
| Onchocerca volvulus | 0.0134 | 0.0185 | 0.4116 | |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0359 | 0.1436 | 0.3344 |
| Brugia malayi | endochitinase | 0.0182 | 0.0449 | 0.1046 |
| Leishmania major | 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative | 0.0134 | 0.0185 | 0.1288 |
| Loa Loa (eye worm) | microfilarial chitinase | 0.0155 | 0.03 | 0.03 |
| Mycobacterium ulcerans | chitinase/cellulase | 0.0155 | 0.03 | 1 |
| Brugia malayi | endochitinase | 0.0182 | 0.0449 | 0.1046 |
| Loa Loa (eye worm) | cuticular endochitinase | 0.0182 | 0.0449 | 0.0449 |
| Plasmodium vivax | M1-family alanyl aminopeptidase, putative | 0.0101 | 0 | 0.5 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0359 | 0.1436 | 1 |
| Toxoplasma gondii | aminopeptidase N protein | 0.0101 | 0 | 0.5 |
| Echinococcus granulosus | geminin | 0.0167 | 0.0369 | 0.0369 |
| Toxoplasma gondii | aminopeptidase N, putative | 0.0101 | 0 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0874 | 0.4294 | 1 |
| Plasmodium vivax | M1-family alanyl aminopeptidase, putative | 0.0101 | 0 | 0.5 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0359 | 0.1436 | 1 |
| Brugia malayi | hypothetical protein | 0.0234 | 0.0737 | 0.1717 |
| Trichomonas vaginalis | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.0101 | 0 | 0.5 |
| Mycobacterium tuberculosis | Possible chitinase | 0.0155 | 0.03 | 0.5 |
| Schistosoma mansoni | leukotriene A4 hydrolase (M01 family) | 0.1901 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0184 | 0.046 | 0.046 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0359 | 0.1436 | 1 |
| Onchocerca volvulus | Putative endochitinase | 0.0182 | 0.0449 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0234 | 0.0737 | 0.0737 |
| Schistosoma mansoni | hypothetical protein | 0.0167 | 0.0369 | 0.0369 |
| Schistosoma mansoni | hypothetical protein | 0.0167 | 0.0369 | 0.0369 |
| Trypanosoma cruzi | Emopamil binding protein, putative | 0.0134 | 0.0185 | 0.1288 |
| Leishmania major | chitinase | 0.0182 | 0.0449 | 0.3129 |
| Plasmodium falciparum | M1-family alanyl aminopeptidase, putative | 0.0101 | 0 | 0.5 |
| Onchocerca volvulus | Putative endochitinase | 0.0182 | 0.0449 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.025 uM | Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA | ChEMBL. | 19297173 |
| IC50 (binding) | = 0.091 uM | Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB | ChEMBL. | 19297173 |
| IC50 (binding) | > 30 uM | Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC | ChEMBL. | 19297173 |
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: CHEMBL506684
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.