Detailed information for compound 336252
Basic information
Technical information
- Name: Unnamed compound
- MW: 446.584 | Formula: C27H34N4O2
-
H donors: 2
H acceptors: 2
LogP: 4.87
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(NC(CCCN2C(=O)[C@@H](NC2(C)C)Cc2ccccc2)C)c2c(c1)cccn2
- InChi: 1S/C27H34N4O2/c1-19(29-23-18-22(33-4)17-21-13-8-14-28-25(21)23)10-9-15-31-26(32)24(30-27(31,2)3)16-20-11-6-5-7-12-20/h5-8,11-14,17-19,24,29-30H,9-10,15-16H2,1-4H3/t19?,24-/m0/s1
- InChiKey: MGVINWJWAYADAY-WIIYFNMSSA-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 | peptidase s8 s53 subtilisin kexin sedolisin | 0.1797 | 0.289 | 1 |
| Echinococcus multilocularis | Peptidase S8 S53, subtilisin kexin sedolisin | 0.1797 | 0.289 | 1 |
| Schistosoma mansoni | tripeptidyl-peptidase II (S08 family) | 0.48 | 1 | 0.5 |
| Loa Loa (eye worm) | subtilase | 0.48 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0 | Mean number of Plasmodium berghei ANKA oocysts production in Anopheles stephensi mosquito after treatment with the compound at a dosage 50 umol.1/kg | ChEMBL. | 15689174 |
| Activity (functional) | = 61.2 | Mean number of Plasmodium berghei ANKA oocysts production in Anopheles stephensi mosquito after treatment with the compound at a dosage 10 umol.1/kg | ChEMBL. | 15689174 |
| Activity (functional) | = 66.1 | Mean number of Plasmodium berghei ANKA oocysts production in Anopheles stephensi mosquito after treatment with the compound at a dosage 0 umol.1/kg | ChEMBL. | 15689174 |
| Hydrolysis (ADMET) | = 0 % | Percent hydrolysis of the compound to the corresponding amino acid product 3, in 80% human plasma at 37 | ChEMBL. | 15689174 |
| Hydrolysis (ADMET) | = 6 % | Percent hydrolysis of the compound to the corresponding amino acid product 3, in pH 7.4 phosphate buffer at 37 | ChEMBL. | 15689174 |
| IC50 (functional) | = 32 uM | Antimicrobial activity against Pneumocystis carinii assessed as ATP levels after 72 hrs by luciferase assay | ChEMBL. | 18077165 |
| IC50 (functional) | > 50 uM | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 | ChEMBL. | 18077165 |
| IC50 (functional) | > 50 uM | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 | ChEMBL. | 18077165 |
| Infectedmosquitoes (functional) | = 0 % | Percentage of Plasmodium berghei ANKA infected Anopheles stephensi mosquitos after treatment with the compound at a dosage of 0 umol.1/kg | ChEMBL. | 15689174 |
| Infectedmosquitoes (functional) | = 10 % | Percentage of Plasmodium berghei ANKA infected Anopheles stephensi mosquitos after treatment with the compound at a dosage of 10 umol.1/kg | ChEMBL. | 15689174 |
| Infectedmosquitoes (functional) | = 50 % | Percentage of Plasmodium berghei ANKA infected Anopheles stephensi mosquitos after treatment with the compound at a dosage of 50 umol.1/kg | ChEMBL. | 15689174 |
| T1/2 (ADMET) | = 31 day | Half life for the hydrolysis of the compound in human plasma at pH 7.4 phosphate buffer was determined | ChEMBL. | 15689174 |
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: CHEMBL191953
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.