Detailed information for compound 85105
Basic information
Technical information
- Name: Unnamed compound
- MW: 280.359 | Formula: C16H24O4
-
H donors: 0
H acceptors: 1
LogP: 3.1
Rotable bonds: 0
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1O[C@@H]2C[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
- InChi: 1S/C16H24O4/c1-9-4-5-12-10(2)14(17)18-13-8-15(3)7-6-11(9)16(12,13)20-19-15/h9-13H,4-8H2,1-3H3/t9-,10-,11+,12+,13-,15-,16-/m1/s1
- InChiKey: RDMVKERHJKIKLQ-BKOIGALOSA-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 | adenosine deaminase | 0.0092111 | 1 | 0.5 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.0092111 | 1 | 0.5 |
| Mycobacterium ulcerans | adenosine deaminase | 0.0092111 | 1 | 0.5 |
| Leishmania major | adenine aminohydrolase | 0.0092111 | 1 | 0.5 |
| Schistosoma mansoni | adenosine deaminase-related | 0.0092111 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0092111 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0092111 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0092111 | 1 | 1 |
| Treponema pallidum | adenosine deaminase | 0.0092111 | 1 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0092111 | 1 | 0.5 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.0092111 | 1 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0092111 | 1 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0092111 | 1 | 0.5 |
| Brugia malayi | Adenosine/AMP deaminase family protein | 0.0092111 | 1 | 0.5 |
| Echinococcus multilocularis | adenosine deaminase | 0.0092111 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.0092111 | 1 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0092111 | 1 | 0.5 |
| Schistosoma mansoni | adenosine deaminase | 0.0092111 | 1 | 0.5 |
| Plasmodium vivax | adenosine deaminase, putative | 0.0092111 | 1 | 0.5 |
| Plasmodium falciparum | adenosine deaminase | 0.0092111 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 6 ng ml-1 | In vitro antimalarial activity of the compound against the D-6 clone of makler parasite LDH | ChEMBL. | 8627612 |
| IC50 (functional) | = 6 ng ml-1 | In vitro antimalarial activity of the compound against the D-6 clone of makler parasite LDH | ChEMBL. | 8627612 |
| IC50 (functional) | = 12.63 ng ml-1 | In vitro antimalarial activity of the compound against the W-2 clone of P. falciparum | ChEMBL. | 8627612 |
| IC50 (functional) | = 12.63 ng ml-1 | In vitro antimalarial activity of the compound against the W-2 clone of P. falciparum | ChEMBL. | 8627612 |
| IC50 (functional) | = 20 ng ml-1 | In vitro antimalarial activity of the compound against the W-2 clone of makler parasite LDH | ChEMBL. | 8627612 |
| IC50 (functional) | = 20 ng ml-1 | In vitro antimalarial activity of the compound against the W-2 clone of makler parasite LDH | ChEMBL. | 8627612 |
| IC50 (functional) | = 38.8 ng ml-1 | In vitro antimalarial activity of the compound against the D-6 clone of P. falciparum | ChEMBL. | 8627612 |
| IC50 (functional) | = 38.8 ng ml-1 | In vitro antimalarial activity of the compound against the D-6 clone of P. falciparum | ChEMBL. | 8627612 |
| Relative activity (functional) | = 2.5 | In vitro relative activity against the D-6 clone of P. falciparum parasite LDH was evaluated by using artemisinin as a control | ChEMBL. | 8627612 |
| Relative activity (functional) | = 3.8 | In vitro relative activity against the W-2 clone of P. falciparum parasite LDH was evaluated by using artemisinin as a control | ChEMBL. | 8627612 |
| Relative activity (functional) | = 11 | In vitro antimalarial activity of compound against Plasmodium falciparum W-2 relative to artemisinin was determined | ChEMBL. | 8627612 |
| Relative activity (functional) | = 23.3 | In vitro antimalarial activity of compound against Plasmodium falciparum D-6 relative to artemisinin was determined | ChEMBL. | 8627612 |
| Relative activity (functional) | = 2.5 | In vitro relative activity against the D-6 clone of P. falciparum parasite LDH was evaluated by using artemisinin as a control | ChEMBL. | 8627612 |
| Relative activity (functional) | = 3.8 | In vitro relative activity against the W-2 clone of P. falciparum parasite LDH was evaluated by using artemisinin as a control | ChEMBL. | 8627612 |
| Relative activity (functional) | = 11 | In vitro antimalarial activity of compound against Plasmodium falciparum W-2 relative to artemisinin was determined | ChEMBL. | 8627612 |
| Relative activity (functional) | = 23.3 | In vitro antimalarial activity of compound against Plasmodium falciparum D-6 relative to artemisinin was determined | ChEMBL. | 8627612 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 8627612 |
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: CHEMBL57227
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.