Detailed information for compound 38581
Basic information
Technical information
- Name: Unnamed compound
- MW: 638.758 | Formula: C32H46N8O6
-
H donors: 6
H acceptors: 6
LogP: 3.53
Rotable bonds: 19
Rule of 5 violations (Lipinski): 3 - SMILES: [N-]=[N+]=NC[C@H]([C@H]([C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1)CC1CCCCC1)O)O
- InChi: 1S/C32H46N8O6/c33-40-36-19-28(41)29(42)25(15-21-7-3-1-4-8-21)37-32(45)27(17-24-18-34-20-35-24)39-31(44)26(16-22-9-5-2-6-10-22)38-30(43)23-11-13-46-14-12-23/h2,5-6,9-10,18,20-21,23,25-29,41-42H,1,3-4,7-8,11-17,19H2,(H,34,35)(H,37,45)(H,38,43)(H,39,44)/t25-,26+,27+,28-,29+/m1/s1
- InChiKey: USGGZYYLFZHMLW-LLQHYSMESA-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 | renin | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | plasmepsin X | renin | 406 aa | 352 aa | 26.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Mycobacterium ulcerans | adenosine deaminase | 0.0654 | 1 | 0.5 |
| Leishmania major | adenine aminohydrolase | 0.0654 | 1 | 1 |
| Echinococcus granulosus | adenosine deaminase | 0.0654 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase 2, putative | 0.0213 | 0.0816 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Trypanosoma brucei | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 0.5563 | 0.5169 |
| Trypanosoma cruzi | adenosine monophosphate deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Plasmodium falciparum | adenosine deaminase | 0.0654 | 1 | 1 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.0654 | 1 | 1 |
| Schistosoma mansoni | adenosine deaminase-related | 0.0654 | 1 | 1 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0654 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 0.5563 | 0.5169 |
| Echinococcus multilocularis | adenosine deaminase | 0.0654 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0654 | 1 | 1 |
| Plasmodium vivax | adenosine deaminase, putative | 0.0654 | 1 | 1 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.0654 | 1 | 0.5 |
| Schistosoma mansoni | adenosine deaminase | 0.0654 | 1 | 1 |
| Treponema pallidum | adenosine deaminase | 0.0654 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0654 | 1 | 0.5 |
| Trypanosoma cruzi | adenosine monophosphate deaminase-like protein, putative | 0.0213 | 0.0816 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 0.5563 | 0.5169 |
| Trypanosoma brucei | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0654 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 0.5563 | 0.5169 |
| Loa Loa (eye worm) | hypothetical protein | 0.0654 | 1 | 1 |
| Trypanosoma brucei | adenosine monophosphate deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Schistosoma mansoni | AMP deaminase | 0.0213 | 0.0816 | 0.0816 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.0654 | 1 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0654 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.0213 | 0.0816 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0654 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.7 nM | Inhibitory activity against purified human plasma renin at pH 6.0 | ChEMBL. | 2657067 |
| IC50 (binding) | = 0.7 nM | Inhibitory activity against purified human plasma renin at pH 6.0 | ChEMBL. | 2657067 |
| IC50 (binding) | = 7.6 nM | Inhibitory activity against human plasma renin at pH 7.4 | ChEMBL. | 2657067 |
| IC50 (binding) | = 7.6 nM | Inhibitory activity against human plasma renin at pH 7.4 | ChEMBL. | 2657067 |
| Solubility | = 0.023 mg ml-1 | Solubility of the compound in pH 6.5 buffer | ChEMBL. | 2657067 |
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: CHEMBL280744
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.