Detailed information for compound 1761729
Basic information
Technical information
- Name: Unnamed compound
- MW: 388.487 | Formula: C18H24N6O2S
-
H donors: 2
H acceptors: 5
LogP: 2.03
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)C
- InChi: 1S/C18H24N6O2S/c1-10-13(11-7-8-20-15(22-11)18(2,3)4)27-16(21-10)23-17(26)24-9-5-6-12(24)14(19)25/h7-8,12H,5-6,9H2,1-4H3,(H2,19,25)(H,21,23,26)/t12-/m0/s1
- InChiKey: LIWXQSMSAZJCQT-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 beta | Starlite/ChEMBL | References |
| Rattus norvegicus | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 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 | 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 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Trypanosoma brucei | phosphatidylinositol 4-kinase alpha, putative | phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta | 582 aa | 491 aa | 25.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | phosphatidylinositol 3-kinase vps34-like | 0.0197 | 0.0091 | 0.0498 |
| Schistosoma mansoni | aminopeptidase P homologue (M24 family) | 0.8236 | 1 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0251 | 0.0158 | 0.1307 |
| Trypanosoma brucei | phosphatidylinositol 3-kinase, putative | 0.0197 | 0.0091 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.3499 | 0.4161 | 0.4123 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0509 | 0.0476 | 0.7549 |
| Trichomonas vaginalis | phopsphatidylinositol 3-kinase, drosophila, 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 | 0.0258 | 0.0167 | 0.0103 |
| Entamoeba histolytica | hypothetical protein | 0.0509 | 0.0476 | 0.7549 |
| Giardia lamblia | Phosphoinositide-3-kinase, catalytic, alpha polypeptide | 0.0354 | 0.0284 | 1 |
| Echinococcus multilocularis | bifunctional protein NCOAT | 0.8236 | 1 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0353 | 0.0283 | 0.0193 |
| Trichomonas vaginalis | phosphatidylinositol kinase, putative | 0.0611 | 0.0601 | 1 |
| Echinococcus granulosus | bifunctional protein NCOAT | 0.8236 | 1 | 1 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.0611 | 0.0601 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0611 | 0.0601 | 0.0515 |
| Schistosoma mansoni | Hyaluronidase | 0.8236 | 1 | 1 |
| Trypanosoma cruzi | phosphatidylinositol 3-kinase 2, putative | 0.0611 | 0.0601 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0353 | 0.0283 | 0.022 |
| Brugia malayi | phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative | 0.0312 | 0.0233 | 0.0144 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit gamma, putative | 0.0611 | 0.0601 | 1 |
| Echinococcus multilocularis | phosphatidylinositol 4,5 bisphosphate 3 kinase | 0.0923 | 0.0986 | 0.0724 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase 1, putative | 0.0589 | 0.0574 | 0.9475 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase class, putative | 0.0455 | 0.0409 | 0.6242 |
| Schistosoma mansoni | phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K | 0.0923 | 0.0986 | 0.0904 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0822 | 0.0861 | 0.0802 |
| Loa Loa (eye worm) | hyaluronidase | 0.8236 | 1 | 1 |
| Entamoeba histolytica | phosphatidylinositol 3-kinase, putative | 0.0611 | 0.0601 | 1 |
| Trichomonas vaginalis | phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative | 0.0455 | 0.0409 | 0.6242 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity | Toxicity in Harlan nude mouse xenografted with Rat1 cells expressing myr-p110alpha assessed as change in body weight at 50 to 150 mg/kg, po qd administered for 8 days measured during compound dosing | LITERATURE. | 27575470 | |
| IC50 (binding) | = 0.007 uM | Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay | ChEMBL. | 26199119 |
| IC50 (binding) | = 0.007 uM | Inhibition of PI3Kalpha (unknown origin) | ChEMBL. | 26206504 |
| IC50 (binding) | = 0.0075 uM | Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 0.02 uM | Inhibition of PI3Kalpha (unknown origin) using L-a- phosphatidylinositol/OctylGlucoside as substrate after 10 mins by KinaseGlo luminescence assay | LITERATURE. | 27575470 |
| IC50 (binding) | = 0.036 uM | Inhibition of PI3Kalpha (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue | LITERATURE. | 27575470 |
| IC50 (binding) | = 0.039 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) | = 0.039 uM | Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA | ChEMBL. | 26199119 |
| IC50 (binding) | = 0.21 uM | Inhibition of P110gamma (unknown origin) using PIP2:PS as substrate by TR-FRET assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 0.23 uM | Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay | ChEMBL. | 26199119 |
| IC50 (binding) | = 0.23 uM | Inhibition of PI3Kgamma (unknown origin) | ChEMBL. | 26206504 |
| IC50 (binding) | = 0.35 uM | Inhibition of P110delta (unknown origin) using PIP2:PS as substrate by TR-FRET assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 0.38 uM | Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay | ChEMBL. | 26199119 |
| IC50 (binding) | = 0.38 uM | Inhibition of PI3Kdelta (unknown origin) | ChEMBL. | 26206504 |
| IC50 (binding) | = 0.53 uM | Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol/PIP2 | LITERATURE. | 27575470 |
| IC50 (binding) | = 1.5 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) | = 1.5 uM | Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA | ChEMBL. | 26199119 |
| IC50 (binding) | = 1.57 uM | Inhibition of PI3Kdelta (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue | LITERATURE. | 27575470 |
| IC50 (binding) | = 1.8 uM | Inhibition of P110beta (unknown origin) using L-a-phosphatidylinositol as substrate by luminescence assay | ChEMBL. | 23726034 |
| IC50 (binding) | = 1.9 uM | Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay | ChEMBL. | 26199119 |
| IC50 (binding) | = 1.9 uM | Inhibition of PI3Kbeta (unknown origin) | ChEMBL. | 26206504 |
| IC50 (binding) | = 2.01 uM | Inhibition of PI3Kbeta (unknown origin) using L-a- phosphatidylinositol/OctylGlucoside as substrate after 10 mins by KinaseGlo luminescence assay | LITERATURE. | 27575470 |
| IC50 (binding) | = 3.1 uM | Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT phosphorylation at Ser473 expressed in rat Rat1 cells by ELISA | ChEMBL. | 23726034 |
| IC50 (binding) | = 3.1 uM | Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA | ChEMBL. | 26199119 |
| IC50 (binding) | = 3.1 uM | Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction of Akt phosphorylation at Ser473 in presence of 0.5% fetal calf serum | ChEMBL. | 26206504 |
| IC50 (binding) | = 3.31 uM | Inhibition of PI3Kbeta (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue | LITERATURE. | 27575470 |
| 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: CHEMBL2397186
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.