Detailed information for compound 973519
Basic information
Technical information
- Name: Unnamed compound
- MW: 651.642 | Formula: C30H42N3O11P
-
H donors: 5
H acceptors: 8
LogP: -1.06
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COP(=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)C)C
- InChi: 1S/C30H42N3O11P/c1-28-9-5-17(34)13-16(28)3-4-18-19(28)6-10-29(2)20(18)7-11-30(29,39)22(35)15-43-45(40,41)42-14-21-24(36)25(37)26(44-21)33-12-8-23(31)32-27(33)38/h8,12-13,18-21,24-26,36-37,39H,3-7,9-11,14-15H2,1-2H3,(H,40,41)(H2,31,32,38)/t18-,19+,20+,21-,24-,25+,26-,28+,29+,30+/m1/s1
- InChiKey: JKQBIJAKCYLJFD-ZMZLZIEGSA-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 |
|---|---|---|---|---|
| Schistosoma mansoni | hypothetical protein | 0.032 | 0.6429 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Toxoplasma gondii | phosphotransferase enzyme family protein | 0.0174 | 0.173 | 0.5 |
| Echinococcus multilocularis | small conductance calcium activated potassium | 0.032 | 0.6429 | 1 |
| Schistosoma mansoni | calcium-activated potassium channel | 0.032 | 0.6429 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.032 | 0.6429 | 0.6429 |
| Onchocerca volvulus | 0.0431 | 1 | 0.5 | |
| Loa Loa (eye worm) | choline/ethanolamine kinase | 0.0174 | 0.173 | 0.173 |
| Loa Loa (eye worm) | hypothetical protein | 0.0133 | 0.0439 | 0.0439 |
| Plasmodium falciparum | choline kinase | 0.0174 | 0.173 | 0.5 |
| Plasmodium vivax | choline kinase, putative | 0.0174 | 0.173 | 0.5 |
| Echinococcus granulosus | small conductance calcium activated potassium | 0.032 | 0.6429 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED 50 (functional) | = 0.08 uM | In Vitro evaluation of the compound for the antiproliferative activity by observing the growth inhibition of L1210 lymphoid leukemia cells in culture at 72 hour | ChEMBL. | 7452687 |
| ILS (functional) | = 46 % | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 100 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers | ChEMBL. | 7452687 |
| ILS (functional) | = 59 % | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 9.2 and 13.2 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers | ChEMBL. | 7452687 |
| ILS (functional) | = 77 % | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 18.7 and 26.6 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers | ChEMBL. | 7452687 |
| ILS (functional) | = 90 % | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers | ChEMBL. | 7452687 |
| ILS (functional) | = 141 % | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers | ChEMBL. | 7452687 |
| ILS (functional) | = 200 % | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined as percentage increase in the life span as compared with control tumor bearers | ChEMBL. | 7452687 |
| Survival time (functional) | = 10 day | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 100 mg/kg/day x 5 was determined as Survival time in days; Range is 10-16 days | ChEMBL. | 7452687 |
| Survival time (functional) | = 12 day | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 18.7 and 26.6 mg/kg/day x 5 was determined as Survival time in days; Range is 12-22 days | ChEMBL. | 7452687 |
| Survival time (functional) | = 13 day | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 9.2 and 13.2 mg/kg/day x 5 was determined as Survival time in days; Range is 13-24 days | ChEMBL. | 7452687 |
| Survival time (functional) | = 14 day | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined as Survival time in days; Range is 14-27 days | ChEMBL. | 7452687 |
| Survival time (functional) | = 14 day | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined as Survival time in days; Range is 14-23 days | ChEMBL. | 7452687 |
| Survival time (functional) | = 18 day | Antitumor activity in the mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined as Survival time in days; Range is 18-37 days | ChEMBL. | 7452687 |
| Weight change (functional) | = -4.76 g mouse-1 | Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 5 mg/kg/day x 9.2 and 13.2 was determined as weight change (g/mouse) on 8th day | ChEMBL. | 7452687 |
| Weight change (functional) | = -3.82 g mouse-1 | Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 100 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day | ChEMBL. | 7452687 |
| Weight change (functional) | = -2.5 g mouse-1 | Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 50 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day | ChEMBL. | 7452687 |
| Weight change (functional) | = -1.36 g mouse-1 | Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 18.7 and 26.6 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day | ChEMBL. | 7452687 |
| Weight change (functional) | = 0.46 g mouse-1 | Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 75 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day | ChEMBL. | 7452687 |
| Weight change (functional) | = 1.55 g mouse-1 | Antitumor activity in mice with intraperitoneal implanted L1210 lymphoid leukemia at the dose 25 mg/kg/day x 5 was determined as weight change (g/mouse) on 8th day | ChEMBL. | 7452687 |
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: CHEMBL3350404
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.