Detailed information for compound 1630820
Basic information
Technical information
- Name: Unnamed compound
- MW: 633.584 | Formula: C25H46N3NaO10P2
-
H donors: 5
H acceptors: 7
LogP: 2.87
Rotable bonds: 21
Rule of 5 violations (Lipinski): 2 - SMILES: CCCCCCCCCCCCCCCCP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)[O-].[Na+]
- InChi: 1S/C25H47N3O10P2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-39(32,33)38-40(34,35)36-19-20-22(29)23(30)24(37-20)28-17-16-21(26)27-25(28)31;/h16-17,20,22-24,29-30H,2-15,18-19H2,1H3,(H,32,33)(H,34,35)(H2,26,27,31);/q;+1/p-1
- InChiKey: MQQDJNIKNMBKON-UHFFFAOYSA-M
Network
Hover on a compound node to display the structore
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 |
|---|---|---|---|---|
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.1323 | 0.1063 | 0.2878 |
| Schistosoma mansoni | sodium/calcium exchanger | 0.8832 | 1 | 1 |
| Brugia malayi | phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative | 0.0886 | 0.0543 | 0.1469 |
| Trichomonas vaginalis | phopsphatidylinositol 3-kinase, drosophila, putative | 0.1323 | 0.1063 | 0.7918 |
| Echinococcus multilocularis | sodium calcium exchanger | 0.8832 | 1 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase class, putative | 0.0969 | 0.0642 | 0.478 |
| Schistosoma mansoni | phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K | 0.2209 | 0.2117 | 0.2117 |
| Giardia lamblia | Phosphoinositide-3-kinase, catalytic, alpha polypeptide | 0.0738 | 0.0367 | 0.5 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase 1, putative | 0.1278 | 0.1009 | 0.9493 |
| Trichomonas vaginalis | alpha-L-fucosidase, putative | 0.1558 | 0.1342 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.1092 | 0.0788 | 0.7415 |
| Echinococcus granulosus | phosphatidylinositol 45 bisphosphate 3 kinase | 0.2209 | 0.2117 | 0.1771 |
| Loa Loa (eye worm) | hypothetical protein | 0.3533 | 0.3693 | 0.361 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0553 | 0.0147 | 0.1378 |
| Trypanosoma brucei | phosphatidylinositol 3-kinase, putative | 0.043 | 0 | 0.5 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.1323 | 0.1063 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.1092 | 0.0788 | 0.7415 |
| Loa Loa (eye worm) | solute carrier family 8 | 0.8832 | 1 | 1 |
| Trichomonas vaginalis | alpha-L-fucosidase, putative | 0.1558 | 0.1342 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative | 0.0969 | 0.0642 | 0.478 |
| Echinococcus multilocularis | phosphatidylinositol 4,5 bisphosphate 3 kinase | 0.2209 | 0.2117 | 0.1771 |
| Trichomonas vaginalis | phosphatidylinositol kinase, putative | 0.1323 | 0.1063 | 0.7918 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.1978 | 0.1843 | 0.1736 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.1323 | 0.1063 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0784 | 0.0421 | 0.114 |
| Loa Loa (eye worm) | hypothetical protein | 0.0784 | 0.0421 | 0.0295 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.1323 | 0.1063 | 1 |
| Brugia malayi | Sodium/calcium exchanger protein | 0.3533 | 0.3693 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit gamma, putative | 0.1323 | 0.1063 | 0.7918 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -5.323 | 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) | -5.322 | 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 |
| GI50 (functional) | -5.254 | 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) | -5.043 | 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) | -4.857 | 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) | -4.845 | 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) | -4.753 | 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) | -4.64 | 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) | -4.589 | 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) | -4.394 | 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) | -4.264 | 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) | -4.236 | 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) | -4.185 | 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 MDA-N Breast 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 NCI-H23 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 ACHN 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 |
| GI50 (functional) | -4 | 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 | 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 |
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: CHEMBL2028560
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.