Detailed information for compound 1761736
Basic information
Technical information
- Name: Unnamed compound
- MW: 374.461 | Formula: C17H22N6O2S
-
H donors: 2
H acceptors: 5
LogP: 1.48
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(n1)C(C)C)C
- InChi: 1S/C17H22N6O2S/c1-9(2)15-19-7-6-11(21-15)13-10(3)20-16(26-13)22-17(25)23-8-4-5-12(23)14(18)24/h6-7,9,12H,4-5,8H2,1-3H3,(H2,18,24)(H,20,22,25)/t12-/m0/s1
- InChiKey: YYBIDABQEDHOBB-LBPRGKRZSA-N
Network
Hover on a compound node to display the structore
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 gamma | Starlite/ChEMBL | References |
| 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 beta | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | 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 % |
| Trypanosoma brucei | phosphatidylinositol 4-kinase alpha, putative | phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta | 582 aa | 491 aa | 25.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | phosphatidylinositol 3-kinase, putative | 0.0197 | 0.0091 | 0.5 |
| Echinococcus granulosus | bifunctional protein NCOAT | 0.8236 | 1 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0509 | 0.0476 | 0.7549 |
| Schistosoma mansoni | phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K | 0.0923 | 0.0986 | 0.0904 |
| Loa Loa (eye worm) | hypothetical protein | 0.3499 | 0.4161 | 0.4123 |
| Schistosoma mansoni | aminopeptidase P homologue (M24 family) | 0.8236 | 1 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase 1, putative | 0.0589 | 0.0574 | 0.9475 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0611 | 0.0601 | 0.0515 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase vps34-like | 0.0197 | 0.0091 | 0.0498 |
| Echinococcus multilocularis | phosphatidylinositol 4,5 bisphosphate 3 kinase | 0.0923 | 0.0986 | 0.0724 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.0611 | 0.0601 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0611 | 0.0601 | 1 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0822 | 0.0861 | 0.0802 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0251 | 0.0158 | 0.1307 |
| Brugia malayi | phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative | 0.0312 | 0.0233 | 0.0144 |
| Giardia lamblia | Phosphoinositide-3-kinase, catalytic, alpha polypeptide | 0.0354 | 0.0284 | 1 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.0611 | 0.0601 | 1 |
| Trichomonas vaginalis | phopsphatidylinositol 3-kinase, drosophila, putative | 0.0611 | 0.0601 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0509 | 0.0476 | 0.7549 |
| Schistosoma mansoni | Hyaluronidase | 0.8236 | 1 | 1 |
| Trichomonas vaginalis | phosphatidylinositol kinase, putative | 0.0611 | 0.0601 | 1 |
| Echinococcus granulosus | phosphatidylinositol 45 bisphosphate 3 kinase | 0.0923 | 0.0986 | 0.0724 |
| Loa Loa (eye worm) | hypothetical protein | 0.0353 | 0.0283 | 0.022 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0353 | 0.0283 | 0.0193 |
| Loa Loa (eye worm) | hyaluronidase | 0.8236 | 1 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative | 0.0455 | 0.0409 | 0.6242 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 0.0167 | 0.0103 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase class, putative | 0.0455 | 0.0409 | 0.6242 |
| Echinococcus multilocularis | bifunctional protein NCOAT | 0.8236 | 1 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit gamma, putative | 0.0611 | 0.0601 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.016 uM | Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 0.1 uM | Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA | ChEMBL. | 23726034 |
| IC50 (binding) | = 0.96 uM | Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 1.3 uM | Inhibition of N-terminal myristoylated P110delta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA | ChEMBL. | 23726034 |
| IC50 (binding) | = 1.4 uM | Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 4 uM | Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 5.9 uM | Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA | ChEMBL. | 23726034 |
| IC50 (ADMET) | > 10 uM | Inhibition of CYP3A4 (unknown origin) | ChEMBL. | 23726034 |
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: CHEMBL2397193
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.