Detailed information for compound 1608076
Basic information
Technical information
- TDR Targets ID: 1608076
- Name: 2-[[2-[[2-[5-acetamido-3-hydroxy-2-(hydroxyme thyl)-6-(phenylmethoxy)oxan-4-yl]oxyacetyl]am ino]-3-methylbutanoyl]amino]-N'-[6-oxo-6-[(12 -oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amin o]hexyl]pentanediamide
- MW: 941.036 | Formula: C48H60N8O12
-
H donors: 8
H acceptors: 9
LogP: 0.68
Rotable bonds: 28
Rule of 5 violations (Lipinski): 3 - SMILES: OCC1OC(OCc2ccccc2)C(C(C1O)OCC(=O)NC(C(=O)NC(C(=O)N)CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2)C(C)C)NC(=O)C
- InChi: 1S/C48H60N8O12/c1-27(2)40(55-39(61)26-66-43-41(51-28(3)58)48(68-36(24-57)42(43)62)67-25-29-12-6-4-7-13-29)46(64)54-35(44(49)63)19-20-37(59)50-21-11-5-8-16-38(60)52-31-17-18-34-30(22-31)23-56-45(53-34)32-14-9-10-15-33(32)47(56)65/h4,6-7,9-10,12-15,17-18,22,27,35-36,40-43,48,57,62H,5,8,11,16,19-21,23-26H2,1-3H3,(H2,49,63)(H,50,59)(H,51,58)(H,52,60)(H,54,64)(H,55,61)
- InChiKey: FBTQLKLTKWNSBS-UHFFFAOYSA-N
Network
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Synonyms
- 2-[[2-[[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(phenylmethoxy)tetrahydropyran-4-yl]oxyacetyl]amino]-3-methyl-butanoyl]amino]-N'-[6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]pentanediamide
- 2-[[2-[[2-[[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(phenylmethoxy)-4-tetrahydropyranyl]oxy]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-N'-[6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]pentanediamide
- 2-[[2-[[2-[3-acetamido-2-(benzyloxy)-5-hydroxy-6-methylol-tetrahydropyran-4-yl]oxyacetyl]amino]-3-methyl-butanoyl]amino]-N'-[6-keto-6-[(12-keto-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]glutaramide
- 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(phenylmethoxy)oxan-4-yl]oxyethanoylamino]-3-methyl-butanoyl]amino]-N'-[6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]pentanediamide
- NCI60_041028
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 | serine/threonine protein kinase | 0.3522 | 0.0037 | 0.0037 |
| Schistosoma mansoni | serine/threonine kinase | 1.0565 | 1 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase MARK2 | 0.3522 | 0.0037 | 0.0074 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.3522 | 0.0037 | 0.0037 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.3522 | 0.0037 | 0.0037 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.3522 | 0.0037 | 0.0037 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.3522 | 0.0037 | 0.0037 |
| Echinococcus multilocularis | serine:threonine protein kinase MARK2 | 0.3522 | 0.0037 | 0.0074 |
| Loa Loa (eye worm) | CAMK/CAMKL/MELK protein kinase | 1.0565 | 1 | 1 |
| Echinococcus multilocularis | calcium activated potassium channel | 0.3522 | 0.0037 | 0.0074 |
| Echinococcus multilocularis | maternal embryonic leucine zipper kinase | 0.707 | 0.5056 | 1 |
| Echinococcus granulosus | maternal embryonic leucine zipper kinase | 0.707 | 0.5056 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 1.0565 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -4.718 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.669 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.623 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.452 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.334 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.324 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.203 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.195 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.019 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
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: CHEMBL1984051
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.