Detailed information for compound 400302
Basic information
Technical information
- Name: Unnamed compound
- MW: 1273.43 | Formula: C56H80N12O18S2
-
H donors: 16
H acceptors: 18
LogP: -0.5
Rotable bonds: 20
Rule of 5 violations (Lipinski): 4 - SMILES: CSCC[C@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CSC[C@@H](NC(=O)[C@H](NC1=O)Cc1ccc(cc1)O)C(=O)N)CCCC(=O)O)CC(C)C)C(C)C
- InChi: 1S/C56H80N12O18S2/c1-28(2)21-37-52(82)65-38(22-30-9-13-32(69)14-10-30)53(83)62-35(17-18-46(76)77)50(80)66-40(24-42(57)71)55(85)68-47(29(3)4)56(86)59-25-43(72)60-36(19-20-87-5)51(81)64-39(23-31-11-15-33(70)16-12-31)54(84)67-41(48(58)78)26-88-27-44(73)61-34(49(79)63-37)7-6-8-45(74)75/h9-16,28-29,34-41,47,69-70H,6-8,17-27H2,1-5H3,(H2,57,71)(H2,58,78)(H,59,86)(H,60,72)(H,61,73)(H,62,83)(H,63,79)(H,64,81)(H,65,82)(H,66,80)(H,67,84)(H,68,85)(H,74,75)(H,76,77)/t34-,35-,36-,37-,38-,39-,40-,41-,47-/m1/s1
- InChiKey: KVUJLUPYNZQNSN-YNLZADKXSA-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 |
|---|---|---|---|
| Homo sapiens | growth factor receptor-bound protein 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Leishmania major | hypothetical protein, conserved | growth factor receptor-bound protein 2 | 217 aa | 200 aa | 23.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | oxidoreductase | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0259 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.0075 | 0.2553 | 0.2553 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0075 | 0.2553 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | growth factor receptor bound protein 2 | 0.0152 | 0.5663 | 0.5663 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0259 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0259 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0259 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0259 | 1 | 1 |
| Onchocerca volvulus | 0.0259 | 1 | 1 | |
| Entamoeba histolytica | aldose reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Onchocerca volvulus | 0.0259 | 1 | 1 | |
| Entamoeba histolytica | aldose reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0259 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0259 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus granulosus | voltage gated potassium channel subunit | 0.0075 | 0.2553 | 0.2553 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Onchocerca volvulus | 0.0259 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | voltage gated potassium channel subunit | 0.0075 | 0.2553 | 0.2553 |
| Echinococcus granulosus | aldo keto reductase family 1, member B4 | 0.0075 | 0.2553 | 0.2553 |
| Echinococcus multilocularis | aldo keto reductase | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0259 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0259 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0259 | 1 | 1 |
| Onchocerca volvulus | 0.0259 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0184 | 0.6963 | 0.5922 |
| Schistosoma mansoni | growth factor receptor-bound protein | 0.0152 | 0.5663 | 0.5663 |
| Echinococcus granulosus | aldo keto reductase | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0259 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0259 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0259 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0075 | 0.2553 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0184 | 0.6963 | 0.6963 |
| Brugia malayi | Sex muscle abnormal protein 5 | 0.0152 | 0.5663 | 0.5663 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Loa Loa (eye worm) | sex muscle abnormal protein 5 | 0.0152 | 0.5663 | 0.5663 |
| Echinococcus multilocularis | aldo keto reductase | 0.0259 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0259 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0259 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0259 | 1 | 1 |
| Schistosoma mansoni | growth factor receptor-bound protein | 0.0152 | 0.5663 | 0.5663 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0259 | 1 | 1 |
| Schistosoma mansoni | potassium channel beta | 0.0075 | 0.2553 | 0.2553 |
| Mycobacterium ulcerans | oxidoreductase | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0259 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Echinococcus granulosus | growth factor receptor bound protein 2 | 0.0152 | 0.5663 | 0.5663 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0259 | 1 | 1 |
| Onchocerca volvulus | 0.0259 | 1 | 1 | |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.0075 | 0.2553 | 0.2553 |
| Onchocerca volvulus | 0.0259 | 1 | 1 | |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0259 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0184 | 0.6963 | 0.6963 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0075 | 0.2553 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
| Brugia malayi | NADH-dependent xylose reductase | 0.0075 | 0.2553 | 0.2553 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0075 | 0.2553 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0259 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0259 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0259 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0259 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 3.45 uM | Inhibitory activity of the compound against Growth factor receptor bound protein 2 | ChEMBL. | 10465559 |
| IC50 (binding) | = 3.45 uM | Inhibitory activity of the compound against Growth factor receptor bound protein 2 | ChEMBL. | 10465559 |
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
No external resources registered for this compound
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.