Detailed information for compound 145916
Basic information
Technical information
- TDR Targets ID: 145916
- Name: 2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-di one
- MW: 307.386 | Formula: C20H21NO2
-
H donors: 0
H acceptors: 2
LogP: 4.71
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CC(c1cccc(c1N1C(=O)c2c(C1=O)cccc2)C(C)C)C
- InChi: 1S/C20H21NO2/c1-12(2)14-10-7-11-15(13(3)4)18(14)21-19(22)16-8-5-6-9-17(16)20(21)23/h5-13H,1-4H3
- InChiKey: RPANGAGEVTXEQR-UHFFFAOYSA-N
Network
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Synonyms
- 2-(2,6-diisopropylphenyl)isoindoline-1,3-dione
- 2-(2,6-diisopropylphenyl)isoindoline-1,3-quinone
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 |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0146 | 0.7019 | 0.5 | |
| Brugia malayi | TAR-binding protein | 0.0195 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0195 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0195 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0195 | 1 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0054 | 0.1376 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0054 | 0.1376 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0054 | 0.1376 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0195 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0054 | 0.1376 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0067 | 0.2208 | 0.2208 |
| Echinococcus granulosus | tar DNA binding protein | 0.0195 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0099 | 0.4111 | 0.4111 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0054 | 0.1376 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0054 | 0.1376 | 0.1376 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0195 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0146 | 0.7019 | 0.7019 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0054 | 0.1376 | 0.5 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0054 | 0.1376 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0195 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0099 | 0.4111 | 0.4111 |
| Brugia malayi | hypothetical protein | 0.0035 | 0.0214 | 0.0214 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0195 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0054 | 0.1376 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0067 | 0.2208 | 0.2208 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.1376 | 0.1376 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0195 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0195 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0195 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0099 | 0.4111 | 0.4111 |
| Schistosoma mansoni | hypothetical protein | 0.0067 | 0.2208 | 0.2208 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0099 | 0.4111 | 0.4111 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.7019 | 0.7019 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 15.56 % | Apoptotic activity in human blood neutrophils after 24 hrs | ChEMBL. | 17234303 |
| Activity (functional) | = 39.1 % | Apoptotic activity in human blood neutrophils after 72 hrs | ChEMBL. | 17234303 |
| Activity (functional) | = 3021 % | Apoptotic activity in human blood neutrophils after 48 hrs | ChEMBL. | 17234303 |
| Amount of TNF-alpha (functional) | = 21 % | Tumor necrosis factor-alpha production in human leukemia cell line (HL-60) stimulated with 50 nM okadaic acid (OA) ,at 30 microMolar. | ChEMBL. | 9288167 |
| Amount of TNF-alpha (functional) | = 21 % | Tumor necrosis factor-alpha production in human leukemia cell line (HL-60) stimulated with 50 nM okadaic acid (OA) ,at 30 microMolar. | ChEMBL. | 9288167 |
| Amount of TNF-alpha (functional) | = 602 % | Tumor necrosis factor-alpha production in human leukemia cell line (HL-60) stimulated with 10 nM 12-O-tetradecanoylphorbol 13-acetate (TPA) at 30 microMolar. | ChEMBL. | 9288167 |
| Amount of TNF-alpha (functional) | = 602 % | Tumor necrosis factor-alpha production in human leukemia cell line (HL-60) stimulated with 10 nM 12-O-tetradecanoylphorbol 13-acetate (TPA) at 30 microMolar. | ChEMBL. | 9288167 |
| Cell proliferation (functional) | = 24 % | Percent cell proliferation of human leukemia cell line HL-60 at 1*E-5 M | ChEMBL. | 15936192 |
| Cell proliferation (functional) | = 24 % | Percent cell proliferation of human leukemia cell line HL-60 at 1*E-5 M | ChEMBL. | 15936192 |
| IC50 (binding) | > 100 ug ml-1 | Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line | ChEMBL. | 10098663 |
| IC50 (binding) | > 100 ug ml-1 | Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line | ChEMBL. | 10098663 |
| IC50 (functional) | > 100 ug ml-1 | Cytotoxicity in human embryonic lung flbroblast Wl-38 cells using WST-1 viability assay | ChEMBL. | 10098663 |
| IC50 (functional) | > 100 ug ml-1 | In vitro cytotoxicity against human embryonic lung fibroblast WI-38 cells. | ChEMBL. | 9288167 |
| IC50 (binding) | > 100 ug ml-1 | Inhibitory activity of the compound against aminopeptidase N assayed by the L-Ala-MCA method. | ChEMBL. | 9464355 |
| IC50 (binding) | > 100 ug ml-1 | Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line | ChEMBL. | 10098663 |
| IC50 (binding) | > 100 ug ml-1 | Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line | ChEMBL. | 10098663 |
| IC50 (binding) | > 100 ug ml-1 | Inhibitory activity of the compound against aminopeptidase N assayed by the L-Ala-MCA method. | ChEMBL. | 9464355 |
| IC50 (functional) | > 100 ug ml-1 | In vitro cytotoxicity against human embryonic lung fibroblast WI-38 cells. | ChEMBL. | 9288167 |
| IC50 (functional) | = 4.12 uM | Antiproliferative activity against human MDA-MB-231 cells assessed as growth inhibition by MTS assay | ChEMBL. | 24169233 |
| IC50 (ADMET) | = 23 uM | Cytotoxicity against Vero cells | ChEMBL. | 17234303 |
| IC50 (binding) | > 50 uM | Inhibition of IL1alpha-induced NFkappaB activation in HeLa cells assessed as blocking of p50/p65 nuclear translocation | ChEMBL. | 17845850 |
| IC50 (binding) | > 325.3 uM | Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line | ChEMBL. | 10098663 |
| IC50 (binding) | > 325.3 uM | Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line | ChEMBL. | 10098663 |
| Inhibition (functional) | NA 0 | Inhibitory activity in HUVEC tube formation assay at 100 uM | ChEMBL. | 16183272 |
| Inhibition (functional) | NA 0 | Inhibitory activity in HUVEC tube formation assay at 30 uM | ChEMBL. | 16183272 |
| Inhibition (functional) | NA 0 | Inhibitory activity in HUVEC tube formation assay at 10 uM | ChEMBL. | 16183272 |
| Inhibition (functional) | ~ 0 % | Cell growth-inhibitory activity of the compound toward human leukemia cell line HL60 at 6 uM concentration | ChEMBL. | 15603947 |
| Inhibition (functional) | ~ 0 % | Cell growth-inhibitory activity of the compound toward human leukemia cell line HL60 at 3 uM concentration | ChEMBL. | 15603947 |
| Inhibition (functional) | ~ 0 % | Cell growth-inhibitory activity of the compound toward human leukemia cell line HL60 at 6 uM concentration | ChEMBL. | 15603947 |
| Inhibition (functional) | ~ 0 % | Cell growth-inhibitory activity of the compound toward human leukemia cell line HL60 at 3 uM concentration | ChEMBL. | 15603947 |
| Inhibition (binding) | = 3 % | Inhibition of tubulin polymerization in porcine brain at 20 uM | ChEMBL. | 16870433 |
| Inhibition (binding) | = 3 % | Inhibition of tubulin polymerization in porcine brain at 20 uM | ChEMBL. | 16870433 |
| Inhibition (functional) | < 5 % | Cell growth-inhibitory activity of the compound toward human leukemia cell line HL60 at 10 uM concentration | ChEMBL. | 15603947 |
| Inhibition (functional) | < 5 % | Cell growth-inhibitory activity of the compound toward human leukemia cell line HL60 at 10 uM concentration | ChEMBL. | 15603947 |
| Inhibition (functional) | = 7 % | Inhibitory activity of the compound against tubulin polymerization at 20 uM | ChEMBL. | 15603947 |
| LogP | = 5.1 | Partition coefficient, log P of the compound | ChEMBL. | 17234303 |
| NBT positivity (functional) | = 9 % | NBT positivity against human leukemia cell line HL-60 at 1*E-5 M | ChEMBL. | 15936192 |
| NBT positivity (functional) | = 9 % | NBT positivity against human leukemia cell line HL-60 at 1*E-5 M | ChEMBL. | 15936192 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 24169233 |
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: CHEMBL89081
- PubChem: 9995375
Bibliographic References
9 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.