Detailed information for compound 107334
Basic information
Technical information
- Name: Unnamed compound
- MW: 468.373 | Formula: C22H27Cl2N3O4
-
H donors: 2
H acceptors: 2
LogP: 4.18
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CC(NC(=O)OCc1cn2c(c1COC(=O)NC(C)C)c1cc(Cl)c(cc1CC2)Cl)C
- InChi: 1S/C22H27Cl2N3O4/c1-12(2)25-21(28)30-10-15-9-27-6-5-14-7-18(23)19(24)8-16(14)20(27)17(15)11-31-22(29)26-13(3)4/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,25,28)(H,26,29)
- InChiKey: YTEIVZHZJDQGTF-UHFFFAOYSA-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 | NDR protein kinase | 0.0104 | 0.0453 | 0.0567 |
| Loa Loa (eye worm) | AGC/PKN protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Loa Loa (eye worm) | hypothetical protein | 0.0421 | 0.764 | 0.764 |
| Echinococcus multilocularis | protein kinase c iota type | 0.0178 | 0.2122 | 0.2652 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0104 | 0.0453 | 0.0567 |
| Echinococcus multilocularis | serine threonine protein kinase | 0.0364 | 0.6335 | 0.7915 |
| Echinococcus multilocularis | geminin | 0.0169 | 0.1929 | 0.2411 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0323 | 0.5405 | 0.5405 |
| Schistosoma mansoni | hypothetical protein | 0.0169 | 0.1929 | 0.2411 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0437 | 0.8003 | 1 |
| Echinococcus multilocularis | Ribosomal protein S6 kinase beta 2 | 0.0104 | 0.0453 | 0.0567 |
| Schistosoma mansoni | atypical protein kinase C | 0.0178 | 0.2122 | 0.2652 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0104 | 0.0453 | 0.0567 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Echinococcus multilocularis | ribosomal protein S6 kinase alpha 3 | 0.0104 | 0.0453 | 0.0567 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.033 | 0.5571 | 0.6961 |
| Loa Loa (eye worm) | AGC/DMPK/GEK protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Schistosoma mansoni | serine/threonine kinase | 0.0104 | 0.0453 | 0.0567 |
| Echinococcus granulosus | serine:threonine protein kinase N2 | 0.0144 | 0.1355 | 0.1693 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Trypanosoma brucei | rac serine-threonine kinase, putative | 0.0104 | 0.0453 | 0.5 |
| Echinococcus granulosus | Protein kinase C brain isozyme | 0.0437 | 0.8003 | 1 |
| Brugia malayi | Protein kinase c protein 2 | 0.0336 | 0.5694 | 1 |
| Echinococcus multilocularis | Protein kinase C, brain isozyme | 0.0437 | 0.8003 | 1 |
| Echinococcus granulosus | geminin | 0.0169 | 0.1929 | 0.2411 |
| Loa Loa (eye worm) | AGC/RSK/RSK protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Echinococcus granulosus | ribosomal protein s6 kinase beta 1 | 0.0104 | 0.0453 | 0.0567 |
| Loa Loa (eye worm) | AGC/AKT protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Echinococcus granulosus | protein kinase c epsilon type | 0.033 | 0.5571 | 0.6961 |
| Schistosoma mansoni | hypothetical protein | 0.0169 | 0.1929 | 0.2411 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Loa Loa (eye worm) | AGC/RSK/P70 protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Loa Loa (eye worm) | AGC/PKC/ETA protein kinase | 0.033 | 0.5571 | 0.5571 |
| Echinococcus granulosus | serine:threonine protein kinase N2 | 0.0104 | 0.0453 | 0.0567 |
| Echinococcus granulosus | RNA directed DNA polymerase | 0.0249 | 0.3736 | 0.4668 |
| Echinococcus granulosus | Ribosomal protein S6 kinase beta 2 | 0.0104 | 0.0453 | 0.0567 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Onchocerca volvulus | 0.0421 | 0.764 | 1 | |
| Loa Loa (eye worm) | AGC/RSK/MSK protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Loa Loa (eye worm) | hypothetical protein | 0.0495 | 0.9309 | 0.9309 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Brugia malayi | protein kinase C II. | 0.033 | 0.5571 | 0.9766 |
| Toxoplasma gondii | AGC kinase | 0.0104 | 0.0453 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0104 | 0.0453 | 0.0567 |
| Loa Loa (eye worm) | hypothetical protein | 0.0421 | 0.764 | 0.764 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.0144 | 0.1355 | 1 |
| Echinococcus multilocularis | RNA directed DNA polymerase | 0.0249 | 0.3736 | 0.4668 |
| Loa Loa (eye worm) | hypothetical protein | 0.0249 | 0.3736 | 0.3736 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0104 | 0.0453 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0246 | 0.3664 | 0.4579 |
| Echinococcus multilocularis | serine:threonine protein kinase 38 | 0.0104 | 0.0453 | 0.0567 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0104 | 0.0453 | 0.0567 |
| Loa Loa (eye worm) | hypothetical protein | 0.0421 | 0.764 | 0.764 |
| Echinococcus granulosus | ribosomal protein S6 kinase alpha 3 | 0.0104 | 0.0453 | 0.0567 |
| Echinococcus multilocularis | protein kinase c epsilon type | 0.033 | 0.5571 | 0.6961 |
| Echinococcus multilocularis | ribosomal protein s6 kinase beta 1 | 0.0104 | 0.0453 | 0.0567 |
| Loa Loa (eye worm) | AGC/NDR protein kinase | 0.0104 | 0.0453 | 0.0453 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0104 | 0.0453 | 0.0567 |
| Echinococcus granulosus | protein kinase C gamma type | 0.0364 | 0.6335 | 0.7915 |
| Loa Loa (eye worm) | AGC/PKC/ALPHA protein kinase | 0.0262 | 0.4025 | 0.4025 |
| Echinococcus granulosus | protein kinase c iota type | 0.0178 | 0.2122 | 0.2652 |
| Echinococcus multilocularis | telomerase reverse transcriptase subunit | 0.0249 | 0.3736 | 0.4668 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0437 | 0.8003 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| BDW (functional) | = -3.2 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 480 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -3.2 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 480 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -2.3 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 240 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -2.3 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 240 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -2.2 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 120 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -2.2 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 120 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -0.4 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 60 mg/kg doses | ChEMBL. | 3783586 |
| BDW (functional) | = -0.4 g | Body weight difference the relation of the test animal to control animal weight was calculated at the 60 mg/kg doses | ChEMBL. | 3783586 |
| K' (binding) | = 0.00154 abs/time | Rate constants were calculated for the compound by linear regression analysis | ChEMBL. | 3783586 |
| KE (functional) | = -1.54 | Net log cell kill was determined after injecting 60 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| KE (functional) | = -1.54 | Tumor cell population at the end of treatment relative to its size at the beginning of the treatment was calculated at the 60 mg/kg doses | ChEMBL. | 3783586 |
| KE (functional) | = -0.68 | Net log cell kill was determined after injecting 120 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| KE (functional) | = -0.68 | Tumor cell population at the end of treatment relative to its size at the beginning of the treatment was calculated at the 120 mg/kg doses | ChEMBL. | 3783586 |
| KE (functional) | = 0.1 | Net log cell kill was determined after injecting 240 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| KE (functional) | = 0.1 | Tumor cell population at the end of treatment relative to its size at the beginning of the treatment was calculated at the 240 mg/kg doses | ChEMBL. | 3783586 |
| KE (functional) | = 5.05 | Net log cell kill was determined after injecting 480 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| KE (functional) | = 5.05 | Tumor cell population at the end of treatment relative to its size at the beginning of the treatment was calculated at the 480 mg/kg doses | ChEMBL. | 3783586 |
| T-C (functional) | = -3.6 g | Body weight change of test animals to that of control was determined after injection at 480 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -3.6 g | Body weight change of test animals to that of control was determined after injection at 480 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -2.3 g | Body weight change of test animals to that of control was determined after injection at 240 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -2.3 g | Body weight change of test animals to that of control was determined after injection at 240 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -2.2 g | Body weight change of test animals to that of control was determined after injection at 120 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -2.2 g | Body weight change of test animals to that of control was determined after injection at 120 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -0.4 g | Body weight change of test animals to that of control was determined after injection at 60 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T-C (functional) | = -0.4 g | Body weight change of test animals to that of control was determined after injection at 60 mg/kg intraperitoneally in CD2F1 mice | ChEMBL. | 3184121 |
| T/C (functional) | = 86 % | Ratio of treated to that of untreated tumor-bearing control animals at 60 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 86 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 60 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 86 % | Ratio of treated to that of untreated tumor-bearing control animals at 60 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 86 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 60 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 130 % | Ratio of treated to that of untreated tumor-bearing control animals at 120 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 130 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 120 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 130 % | Ratio of treated to that of untreated tumor-bearing control animals at 120 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 130 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 120 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 137 % | Ratio of treated to that of untreated tumor-bearing control animals at 240 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 137 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 240 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 137 % | Ratio of treated to that of untreated tumor-bearing control animals at 240 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 137 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 240 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 185 % | Ratio of treated to that of untreated tumor-bearing control animals at 480 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 185 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 480 mg/kg | ChEMBL. | 3783586 |
| T/C (functional) | = 185 % | Ratio of treated to that of untreated tumor-bearing control animals at 480 mg/kg intraperitoneally in CD2F1 mice was determined | ChEMBL. | 3184121 |
| T/C (functional) | = 185 % | Compound was tested for antitumor activity against P388 lymphocytic leukemia at the dose 480 mg/kg | ChEMBL. | 3783586 |
| TDS (ADMET) | = 6 | Toxicity day survivors was determined by the ratio of animals survived to that of test animals at 480 mg/kg intraperitoneally in CD2F1 mice; 6/6 | ChEMBL. | 3184121 |
| TDS (ADMET) | = 6 | Toxicity day survivors was determined by the ratio of animals survived to that of test animals at 240 mg/kg intraperitoneally in CD2F1 mice; 6/6 | ChEMBL. | 3184121 |
| TDS (ADMET) | = 6 | Toxicity day survivors was determined by the ratio of animals survived to that of test animals at 120 mg/kg intraperitoneally in CD2F1 mice; 6/6 | ChEMBL. | 3184121 |
| TDS (ADMET) | = 6 | Toxicity day survivors was determined by the ratio of animals survived to that of test animals at 60 mg/kg intraperitoneally in CD2F1 mice; 6/6 | ChEMBL. | 3184121 |
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: CHEMBL419439
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.