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 |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | arachidonate 15-lipoxygenase, type B | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hypocretin (orexin) receptor 1 | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid stimulating hormone receptor | 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 % |
| Echinococcus granulosus | sex peptide receptor | hypocretin (orexin) receptor 1 | 425 aa | 350 aa | 23.4 % |
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | lipoxygenase | 0.0142 | 0.2462 | 0.6461 |
| Echinococcus granulosus | geminin | 0.0205 | 0.3811 | 1 |
| Plasmodium falciparum | lysophospholipase, putative | 0.049 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.3811 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.0708 | 0.0708 |
| 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 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0142 | 0.2462 | 0.6461 |
| Plasmodium vivax | PST-A protein | 0.049 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.0708 | 1 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.0708 | 0.0708 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Mycobacterium ulcerans | hypothetical protein | 0.049 | 1 | 1 |
| Brugia malayi | follicle stimulating hormone receptor | 0.029 | 0.5653 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.0708 | 0.1858 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.049 | 1 | 1 |
| Schistosoma mansoni | amidase | 0.0204 | 0.3789 | 0.9942 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.049 | 1 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.0708 | 0.0708 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.0708 | 0.0708 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.3811 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Brugia malayi | amidase | 0.0204 | 0.3789 | 0.6702 |
| Plasmodium falciparum | esterase, putative | 0.049 | 1 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0142 | 0.2462 | 0.6461 |
| Chlamydia trachomatis | hydrolase | 0.0029 | 0 | 0.5 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.0708 | 0.1858 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.0708 | 0.1858 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.049 | 1 | 1 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.0708 | 0.0708 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0204 | 0.3789 | 0.9942 |
| Schistosoma mansoni | lipoxygenase | 0.01 | 0.1533 | 0.4022 |
| Mycobacterium tuberculosis | Possible lysophospholipase | 0.049 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.0708 | 0.0708 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.0708 | 0.1252 |
| 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 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.0708 | 0.1252 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.0708 | 1 |
| Leishmania major | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Mycobacterium ulcerans | lysophospholipase | 0.049 | 1 | 1 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.049 | 1 | 1 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.029 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0204 | 0.3789 | 0.6702 |
| Mycobacterium leprae | POSSIBLE LYSOPHOSPHOLIPASE | 0.049 | 1 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.0708 | 0.0708 |
| 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 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.3811 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.0708 | 0.1858 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Plasmodium falciparum | lysophospholipase, putative | 0.049 | 1 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
| Plasmodium falciparum | lysophospholipase, putative | 0.049 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0708 | 0.0708 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.049 | 1 | 1 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.0204 | 0.3789 | 0.9942 |
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.
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