Detailed information for compound 1656326
Basic information
Technical information
- Name: Unnamed compound
- MW: 400.842 | Formula: C17H13ClN6O2S
-
H donors: 2
H acceptors: 5
LogP: 2.11
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)NS(=O)(=O)c1cncc(c1)c1ccc2n(c1)nc(n2)N
- InChi: 1S/C17H13ClN6O2S/c18-13-2-4-14(5-3-13)23-27(25,26)15-7-12(8-20-9-15)11-1-6-16-21-17(19)22-24(16)10-11/h1-10,23H,(H2,19,22)
- InChiKey: VZEDSAABCLONED-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta | Starlite/ChEMBL | References |
| Homo sapiens | phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha | Starlite/ChEMBL | References |
| Homo sapiens | phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha | 1068 aa | 927 aa | 29.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative | 0.0208 | 0.1179 | 0.1051 |
| Echinococcus multilocularis | transfer RNA-Thr | 0.0904 | 1 | 1 |
| Echinococcus multilocularis | protein KINase family member (kin 25) | 0.0351 | 0.2986 | 0.1605 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase class, putative | 0.026 | 0.1833 | 0.5294 |
| Schistosoma mansoni | tyrosine kinase | 0.0351 | 0.2986 | 0.4874 |
| Echinococcus granulosus | activated cdc42 kinase 1 | 0.0904 | 1 | 1 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase vps34-like | 0.0127 | 0.0142 | 0.0426 |
| Loa Loa (eye worm) | hypothetical protein | 0.0346 | 0.2928 | 0.2928 |
| Loa Loa (eye worm) | hypothetical protein | 0.0904 | 1 | 1 |
| Trypanosoma brucei | phosphatidylinositol 3-kinase, putative | 0.0127 | 0.0142 | 0.5 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.0351 | 0.2986 | 0.1605 |
| Trichomonas vaginalis | phosphatidylinositol kinase, putative | 0.0378 | 0.3336 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0346 | 0.2928 | 0.2928 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0378 | 0.3336 | 1 |
| Echinococcus multilocularis | phosphatidylinositol 4,5 bisphosphate 3 kinase | 0.0587 | 0.5978 | 0.5186 |
| Trichomonas vaginalis | phopsphatidylinositol 3-kinase, drosophila, putative | 0.0378 | 0.3336 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0245 | 0.1645 | 0.1645 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.0378 | 0.3336 | 1 |
| Echinococcus granulosus | activated cdc42 kinase 1 | 0.0904 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0899 | 0.9942 | 0.9942 |
| Echinococcus granulosus | phosphatidylinositol 45 bisphosphate 3 kinase | 0.0587 | 0.5978 | 0.5186 |
| Echinococcus multilocularis | activated cdc42 kinase 1 | 0.0904 | 1 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit gamma, putative | 0.0378 | 0.3336 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0168 | 0.0665 | 0.1637 |
| Loa Loa (eye worm) | hypothetical protein | 0.0133 | 0.0228 | 0.0228 |
| Entamoeba histolytica | hypothetical protein | 0.0301 | 0.2356 | 0.6931 |
| Schistosoma mansoni | phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K | 0.0587 | 0.5978 | 1 |
| Giardia lamblia | Phosphoinositide-3-kinase, catalytic, alpha polypeptide | 0.0183 | 0.0853 | 0.5 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.0378 | 0.3336 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0378 | 0.3336 | 0.324 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0301 | 0.2356 | 0.6931 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0509 | 0.4998 | 0.4998 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative | 0.026 | 0.1833 | 0.5294 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase 1, putative | 0.0367 | 0.3194 | 0.9555 |
| Loa Loa (eye worm) | hypothetical protein | 0.0351 | 0.2986 | 0.2986 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0245 | 0.1645 | 0.1525 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 4.9 | Inhibition of PI3Kgamma assessed as inhibition of C5a-induced AKT phosphorylation at Ser473 by cell based assay | ChEMBL. | 22819766 |
| IC50 (binding) | = 5.2 | Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay | ChEMBL. | 22819766 |
| IC50 (binding) | = 5.4 | Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay | ChEMBL. | 22819766 |
| IC50 (binding) | = 6.2 | Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay | ChEMBL. | 22819766 |
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: CHEMBL2064509
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.