Detailed information for compound 1368244
Basic information
Technical information
- TDR Targets ID: 1368244
- Name: 6-imidazol-1-yl-N',N'-di(phenyl)-N-prop-2-eny l-1,3,5-triazine-2,4-diamine
- MW: 369.422 | Formula: C21H19N7
-
H donors: 1
H acceptors: 4
LogP: 4.59
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCNc1nc(nc(n1)n1cncc1)N(c1ccccc1)c1ccccc1
- InChi: 1S/C21H19N7/c1-2-13-23-19-24-20(27-15-14-22-16-27)26-21(25-19)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h2-12,14-16H,1,13H2,(H,23,24,25,26)
- InChiKey: XNMNTOFNEHOCDS-UHFFFAOYSA-N
Network
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Synonyms
- N-allyl-6-imidazol-1-yl-N',N'-di(phenyl)-1,3,5-triazine-2,4-diamine
- N-allyl-6-(1-imidazolyl)-N',N'-di(phenyl)-1,3,5-triazine-2,4-diamine
- [4-(allylamino)-6-imidazol-1-yl-s-triazin-2-yl]-di(phenyl)amine
- A3308/0140580
- TimTec1_006244
- ZINC03627144
- MLS000045718
- N'-allyl-6-(1H-imidazol-1-yl)-N,N-diphenyl-1,3,5-triazine-2,4-diamine
- SMR000027675
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid stimulating hormone receptor | Starlite/ChEMBL | No references |
| Homo sapiens | arachidonate 15-lipoxygenase, type B | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | hypocretin (orexin) receptor 1 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
| Echinococcus granulosus | sex peptide receptor | hypocretin (orexin) receptor 1 | 425 aa | 350 aa | 23.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.0708 | 0.0708 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.0708 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0204 | 0.3789 | 0.6702 |
| Plasmodium falciparum | lysophospholipase, putative | 0.049 | 1 | 1 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.0708 | 1 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0142 | 0.2462 | 0.6461 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.0708 | 0.1858 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.0708 | 0.0708 |
| Chlamydia trachomatis | acyltransferase family protein | 0.0029 | 0 | 0.5 |
| Mycobacterium ulcerans | lysophospholipase | 0.049 | 1 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
| Brugia malayi | amidase | 0.0204 | 0.3789 | 0.6702 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.0708 | 0.0708 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.0708 | 0.1858 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.3811 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.049 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.0708 | 0.1858 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.049 | 1 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0204 | 0.3789 | 0.9942 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.0708 | 0.0708 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.0708 | 0.1252 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.0708 | 0.0708 |
| Plasmodium falciparum | esterase, putative | 0.049 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.0708 | 0.0708 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
| Chlamydia trachomatis | hydrolase | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0142 | 0.2462 | 0.6461 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.0708 | 0.1252 |
| Plasmodium vivax | PST-A protein | 0.049 | 1 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Mycobacterium tuberculosis | Possible lysophospholipase | 0.049 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.049 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.3811 | 1 |
| Echinococcus granulosus | geminin | 0.0205 | 0.3811 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.049 | 1 | 1 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.029 | 0.5653 | 1 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.049 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Plasmodium falciparum | lysophospholipase, putative | 0.049 | 1 | 1 |
| Schistosoma mansoni | lipoxygenase | 0.0142 | 0.2462 | 0.6461 |
| Schistosoma mansoni | lipoxygenase | 0.01 | 0.1533 | 0.4022 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.3811 | 1 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.049 | 1 | 1 |
| Schistosoma mansoni | amidase | 0.0204 | 0.3789 | 0.9942 |
| Leishmania major | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.0708 | 0.0708 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.0708 | 0.1858 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.0708 | 0.0708 |
| Brugia malayi | follicle stimulating hormone receptor | 0.029 | 0.5653 | 1 |
| Plasmodium falciparum | lysophospholipase, putative | 0.049 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.0708 | 0.1858 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 6.466 uM | PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] | ChEMBL. | No reference |
| IC50 (functional) | > 49.751 uM | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] | ChEMBL. | No reference |
| IC50 (functional) | > 50 uM | PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | > 88.8 uM | PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.3078 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] | ChEMBL. | No reference |
| Potency (functional) | 10.4179 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 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) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1493493
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.