Detailed information for compound 405391
Basic information
Technical information
- Name: Unnamed compound
- MW: 1390.59 | Formula: C71H91N17O13
-
H donors: 14
H acceptors: 14
LogP: 1.24
Rotable bonds: 18
Rule of 5 violations (Lipinski): 4 - SMILES: O=C1NCCCC[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc4c(c3)cccc4)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC1)NC(=O)[C@@H](Cc1ccc3c(c1)cccc3)NC(=O)C)Cc1cccnc1)CC(=O)NC[C@@H](NC(=O)[C@H]1N(C2=O)CCC1)C(=O)N)CCCN=C(N)N
- InChi: 1S/C71H91N17O13/c1-40(2)31-52-64(95)82-51-18-8-9-28-76-59(90)26-25-50(81-65(96)53(79-41(3)89)34-42-21-23-45-14-4-6-16-47(45)32-42)63(94)85-55(36-44-13-10-27-75-38-44)67(98)86-56(37-60(91)78-39-57(61(72)92)87-69(100)58-20-12-30-88(58)70(51)101)68(99)80-49(19-11-29-77-71(73)74)62(93)84-54(66(97)83-52)35-43-22-24-46-15-5-7-17-48(46)33-43/h4-7,10,13-17,21-24,27,32-33,38,40,49-58H,8-9,11-12,18-20,25-26,28-31,34-37,39H2,1-3H3,(H2,72,92)(H,76,90)(H,78,91)(H,79,89)(H,80,99)(H,81,96)(H,82,95)(H,83,97)(H,84,93)(H,85,94)(H,86,98)(H,87,100)(H4,73,74,77)/t49-,50+,51+,52-,53+,54-,55+,56+,57+,58-/m0/s1
- InChiKey: LWEIUZZPTVICKZ-LGWWYJPASA-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 |
|---|---|---|---|
| Rattus norvegicus | Gonadotropin-releasing hormone receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | GnHR receptor homolog | Get druggable targets OG5_131719 | All targets in OG5_131719 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0257 | 0.4407 | 0.593 |
| Trypanosoma cruzi | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.0163 | 0.2672 | 1 |
| Brugia malayi | hypothetical protein | 0.0028 | 0.0181 | 0.0181 |
| Leishmania major | malonyl-coa decarboxylase-like protein | 0.0163 | 0.2672 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0028 | 0.0181 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | malonyl-CoA decarboxylase | 0.0414 | 0.7309 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0028 | 0.0181 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0028 | 0.0181 | 0.5 |
| Trypanosoma brucei | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.0163 | 0.2672 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0414 | 0.7309 | 1 |
| Brugia malayi | putative malonyl-CoA decarboxylase | 0.0414 | 0.7309 | 0.7309 |
| Trypanosoma cruzi | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.0163 | 0.2672 | 1 |
| Brugia malayi | follicle stimulating hormone receptor | 0.0257 | 0.4407 | 0.4407 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0028 | 0.0181 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 15 nM | Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK-293 cells transfected with rat Gonadotropin-releasing hormone receptor | ChEMBL. | 10715149 |
| Ki (binding) | = 15 nM | Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK-293 cells transfected with rat Gonadotropin-releasing hormone receptor | ChEMBL. | 10715149 |
| Ovulating rats (functional) | = 4 | Antiovulatory potency at 1000 ug/rat expressed as rats ovulating by total no. of rats (4/4) | ChEMBL. | 10715149 |
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: CHEMBL216526
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.