Detailed information for compound 403998
Basic information
Technical information
- Name: Unnamed compound
- MW: 1379.42 | Formula: C64H86N10O24
-
H donors: 19
H acceptors: 21
LogP: -2.29
Rotable bonds: 42
Rule of 5 violations (Lipinski): 4 - SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1CC(OC(C1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)CC(C)C)CO)CO)CO)CCC(=O)N)Cc1ccc(cc1)O)NC(=O)C
- InChi: 1S/C64H86N10O24/c1-28(2)19-38(59(90)69-37-21-47(97-29(3)52(37)83)98-44-23-64(95,45(81)27-78)22-34-49(44)56(87)51-50(54(34)85)53(84)33-9-8-11-43(96-5)48(33)55(51)86)70-61(92)40(24-75)73-63(94)42(26-77)74-62(93)41(25-76)72-58(89)36(16-17-46(66)82)68-60(91)39(20-31-12-14-32(80)15-13-31)71-57(88)35(67-30(4)79)10-6-7-18-65/h8-9,11-15,28-29,35-42,44,47,52,75-78,80,83,85,87,95H,6-7,10,16-27,65H2,1-5H3,(H2,66,82)(H,67,79)(H,68,91)(H,69,90)(H,70,92)(H,71,88)(H,72,89)(H,73,94)(H,74,93)/t29?,35-,36-,37?,38-,39-,40-,41-,42-,44-,47?,52?,64-/m0/s1
- InChiKey: NPKJFIPQVMBOCF-CZYBIGDBSA-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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 6.9 uM | Concentration required to kill 50% of tumor cells in PSA producing LNCaP human prostate cancer cell line | ChEMBL. | 11708923 |
| EC50 (functional) | = 6.9 uM | Concentration required to kill 50% of tumor cells in PSA producing LNCaP human prostate cancer cell line | ChEMBL. | 11708923 |
| EC50 (functional) | > 100 uM | Concentration required to kill 50% of tumor cells in PSA nonproducing DuPRO human prostate cancer cell line | ChEMBL. | 11708923 |
| EC50 (functional) | > 100 uM | Concentration required to kill 50% of tumor cells in PSA nonproducing DuPRO human prostate cancer cell line | ChEMBL. | 11708923 |
| MTD (functional) | = 32.6 uM kg-1 | Maximum nonlethal drug dose which could be administered(ip) to nontumor bearing nude mice for 5 consecutive days | ChEMBL. | 11708923 |
| MTD (functional) | = 32.6 uM kg-1 | Maximum nonlethal drug dose which could be administered(ip) to nontumor bearing nude mice for 5 consecutive days | ChEMBL. | 11708923 |
| Reduction (functional) | = 70 % | Percentage weight reduction relative to vehicle control following intraperitoneal(ip) injection of conjugate dose for 5 consecutive days to nude mice bearing LNCaP tumor xenografts( 29.0 micromol/kg dose) | ChEMBL. | 11708923 |
| Reduction (functional) | = 70 % | Percentage weight reduction relative to vehicle control following intraperitoneal(ip) injection of conjugate dose for 5 consecutive days to nude mice bearing LNCaP tumor xenografts( 29.0 micromol/kg dose) | ChEMBL. | 11708923 |
| Reduction (functional) | = 90 % | Percentage PSA reduction relative to vehicle control following intraperitoneal injection of conjugate dose for 5 consecutive days to nude mice bearing LNCaP tumor xenografts | ChEMBL. | 11708923 |
| Reduction (functional) | = 90 % | Percentage PSA reduction relative to vehicle control following intraperitoneal injection of conjugate dose for 5 consecutive days to nude mice bearing LNCaP tumor xenografts | ChEMBL. | 11708923 |
| T1/2 (ADMET) | = 60 min | Time required for PSA to hydrolyze 50% (t1/2) | ChEMBL. | 11708923 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 11708923 |
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: CHEMBL415654
Bibliographic References
1 literature reference was collected for this gene.
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