Detailed information for compound 925672
Basic information
Technical information
- Name: Unnamed compound
- MW: 671.728 | Formula: C35H43F2N3O8
-
H donors: 4
H acceptors: 5
LogP: 3.7
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: CO[C@H]1C[C@H](C)CC2=C(NCc3cc(F)cc(c3)F)C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C
- InChi: 1S/C35H43F2N3O8/c1-18-10-25-30(39-17-22-13-23(36)15-24(37)14-22)27(41)16-26(32(25)43)40-34(44)19(2)8-7-9-28(46-5)33(48-35(38)45)21(4)12-20(3)31(42)29(11-18)47-6/h7-9,12-16,18,20,28-29,31,33,39,42H,10-11,17H2,1-6H3,(H2,38,45)(H,40,44)/b9-7-,19-8+,21-12+/t18-,20+,28+,29+,31-,33+/m1/s1
- InChiKey: MIGQQYYKMDLBGA-XODUKWISSA-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 |
|---|---|---|---|---|
| Entamoeba histolytica | adenosine deaminase, putative | 0.0085 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0085 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0085 | 1 | 0.5 |
| Schistosoma mansoni | adenosine deaminase-related | 0.0085 | 1 | 1 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0085 | 1 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0085 | 1 | 0.5 |
| Treponema pallidum | adenosine deaminase | 0.0085 | 1 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0085 | 1 | 1 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0061 | 0.4533 | 0.1307 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0065 | 0.5532 | 0.5532 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.0085 | 1 | 0.5 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0065 | 0.5532 | 0.5532 |
| Plasmodium falciparum | adenosine deaminase | 0.0085 | 1 | 0.5 |
| Plasmodium vivax | adenosine deaminase, putative | 0.0085 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 1 | 1 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.0085 | 1 | 0.5 |
| Schistosoma mansoni | adenosine deaminase | 0.0085 | 1 | 1 |
| Echinococcus multilocularis | adenosine deaminase | 0.0085 | 1 | 1 |
| Echinococcus granulosus | adenosine deaminase | 0.0085 | 1 | 1 |
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.5532 | 0.5532 |
| Mycobacterium ulcerans | adenosine deaminase | 0.0085 | 1 | 1 |
| Leishmania major | adenine aminohydrolase | 0.0085 | 1 | 1 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.0085 | 1 | 1 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0065 | 0.5532 | 0.5532 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 1.98 uM | Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay | ChEMBL. | 25105924 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25105924 |
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: CHEMBL3327105
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.