Detailed information for compound 1271264
Basic information
Technical information
- TDR Targets ID: 1271264
- Name: N-(3-fluorophenyl)-6-morpholin-4-yl-5-nitropy rimidine-2,4-diamine
- MW: 334.306 | Formula: C14H15FN6O3
-
H donors: 2
H acceptors: 4
LogP: 2.29
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1cccc(c1)Nc1nc(N2CCOCC2)c(c(n1)N)[N+](=O)[O-]
- InChi: 1S/C14H15FN6O3/c15-9-2-1-3-10(8-9)17-14-18-12(16)11(21(22)23)13(19-14)20-4-6-24-7-5-20/h1-3,8H,4-7H2,(H3,16,17,18,19)
- InChiKey: UDOCUARDSMBGAG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-(3-fluorophenyl)-6-morpholino-5-nitro-pyrimidine-2,4-diamine
- N-(3-fluorophenyl)-6-morpholino-5-nitropyrimidine-2,4-diamine
- (4-amino-6-morpholino-5-nitro-pyrimidin-2-yl)-(3-fluorophenyl)amine
- N-(3-fluorophenyl)-6-morpholin-4-yl-5-nitro-pyrimidine-2,4-diamine
- ZINC05159576
- STOCK4S-39017
- MLS000332959
- N*2*-(3-Fluoro-phenyl)-6-morpholin-4-yl-5-nitro-pyrimidine-2,4-diamine
- SMR000436298
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | 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 |
|---|---|---|---|---|---|
| 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 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Echinococcus multilocularis | geminin | 0.0205 | 1 | 1 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.2564 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.2564 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.2564 | 0.5 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.2564 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.2564 | 0.2564 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2564 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2564 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.2564 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.2564 | 0.2564 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.2564 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.2564 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.2564 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.2564 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.2564 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.2564 | 0.2564 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.2564 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2564 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.2564 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.2564 | 0.2564 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.2564 | 0.2564 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2564 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.8048 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) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] | ChEMBL. | No reference |
| Potency (functional) | 7.3078 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 18.526 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) | 19.9526 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) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] | 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: CHEMBL1376116
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.