Detailed information for compound 1282654
Basic information
Technical information
- TDR Targets ID: 1282654
- Name: N-[[1-chloro-2,2-di(piperidin-1-yl)ethenyl]-d imethylaminophosphoryl]-N-methylmethanamine
- MW: 362.878 | Formula: C16H32ClN4OP
-
H donors: 0
H acceptors: 1
LogP: 2.97
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(P(=O)(C(=C(N1CCCCC1)N1CCCCC1)Cl)N(C)C)C
- InChi: 1S/C16H32ClN4OP/c1-18(2)23(22,19(3)4)15(17)16(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14H2,1-4H3
- InChiKey: KCANVEYUHCAMAP-UHFFFAOYSA-N
Network
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Synonyms
- N-[[1-chloro-2,2-bis(1-piperidyl)vinyl]-dimethylamino-phosphoryl]-N-methyl-methanamine
- N-[[1-chloro-2,2-bis(1-piperidyl)vinyl]-dimethylaminophosphoryl]-N-methylmethanamine
- [(1-chloro-2,2-dipiperidino-vinyl)-dimethylamino-phosphoryl]-dimethyl-amine
- N-[[1-chloro-2,2-di(piperidin-1-yl)ethenyl]-dimethylamino-phosphoryl]-N-methyl-methanamine
- T0501-2522
- ZINC03197223
- MLS000055617
- SMR000060150
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0012 | 0.0012 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0012 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0012 | 0.5 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0012 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0952 | 0.9708 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0174 | 0.0167 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0012 | 0.5 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0012 | 0.5 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | 0.0952 | 0.9708 | 1 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0012 | 0.0013 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0012 | 0.0013 |
| Schistosoma mansoni | cellular tumor antigen P53 | 0.006 | 0.0174 | 0.0179 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 0.3896 | 0.3896 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0012 | 0.0013 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0012 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0012 | 0.5 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0012 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0012 | 0.5 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0012 | 0.5 |
| Onchocerca volvulus | 0.006 | 0.0174 | 0.5 | |
| Loa Loa (eye worm) | camk/mapkapk/mapkapk protein kinase | 0.0952 | 0.9708 | 1 |
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | 0.0952 | 0.9708 | 0.9708 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0012 | 0.5 |
| Echinococcus granulosus | tumor protein p63 | 0.0408 | 0.3896 | 0.4013 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0012 | 0.0013 |
| Brugia malayi | map kinase activated protein kinase protein 2 | 0.0952 | 0.9708 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 41.102 uM | PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] | ChEMBL. | No reference |
| EC50 (functional) | > 91.116 uM | PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.6109 uM | PubChem BioAssay. qHTS assay for re-activators of p53 using a Luc reporter: Hit Validation. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.1735 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.5104 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 9.285 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1391082
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.