TDR Targets

Basic information

Technical information

TDR Targets ID: 1456860
Name: N-(2-fluorophenyl)-4,6-dimethylpyrimidin-2-am ine hydrochloride
MW: 253.703 | Formula: C12H13ClFN3
H donors: 1 H acceptors: 2 LogP: 3.78 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C)nc(n1)Nc1ccccc1F.Cl
InChi: 1S/C12H12FN3.ClH/c1-8-7-9(2)15-12(14-8)16-11-6-4-3-5-10(11)13;/h3-7H,1-2H3,(H,14,15,16);1H
InChiKey: RYOCWWNFVVNJLQ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

N-(2-fluorophenyl)-4,6-dimethyl-pyrimidin-2-amine hydrochloride
N-(2-fluorophenyl)-4,6-dimethyl-2-pyrimidinamine hydrochloride
(4,6-dimethylpyrimidin-2-yl)-(2-fluorophenyl)amine hydrochloride
SMR000524456
(4,6-Dimethyl-pyrimidin-2-yl)-(2-fluoro-phenyl)-amine
MLS001201447

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1018	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1018	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1018	0.1766
Onchocerca volvulus		0.0075	0.1018	0.1628
Leishmania major	hypothetical protein, conserved	0.0075	0.1018	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0046	0	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0075	0.1018	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.021	0.5767	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1018	0.1766
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0075	0.1018	0.1628
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0075	0.1018	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1018	0.1766
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0075	0.1018	0.1766
Trypanosoma cruzi	WLM domain containing protein, putative	0.0075	0.1018	1
Onchocerca volvulus		0.0075	0.1018	0.1628
Schistosoma mansoni	TRABID protein (C64 family)	0.0075	0.1018	0.1628
Schistosoma mansoni	hypothetical protein	0.021	0.5767	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.021	0.5767	1
Schistosoma mansoni	RNA binding protein	0.0075	0.1018	0.1628
Echinococcus multilocularis	SWI:SNF matrix associated	0.021	0.5767	0.5287
Brugia malayi	SWIB/MDM2 domain containing protein	0.021	0.5767	1
Plasmodium vivax	hypothetical protein, conserved	0.021	0.5767	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0075	0.1018	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0075	0.1018	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.021	0.5767	1
Onchocerca volvulus		0.0075	0.1018	0.1628
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1018	0.1766
Echinococcus multilocularis	tumor protein p63	0.0331	1	1
Schistosoma mansoni	hypothetical protein	0.021	0.5767	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.021	0.5767	0.5287
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0075	0.1018	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.021	0.5767	1
Leishmania major	hypothetical protein, conserved	0.0075	0.1018	1
Leishmania major	hypothetical protein, conserved	0.0075	0.1018	1
Chlamydia trachomatis	SWIB complex protein	0.021	0.5767	0.5
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.021	0.5767	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0075	0.1018	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.021	0.5767	0.5287
Schistosoma mansoni	zinc finger protein	0.0075	0.1018	0.1628
Leishmania major	hypothetical protein, conserved	0.0075	0.1018	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0095	0.0165
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0075	0.1018	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.021	0.5767	0.5287
Brugia malayi	brahma associated protein 60 kDa	0.021	0.5767	1
Echinococcus granulosus	SWI:SNF matrix associated	0.021	0.5767	0.5287
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0075	0.1018	0.1766
Schistosoma mansoni	hypothetical protein	0.0075	0.1018	0.1628
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0075	0.1018	0.1766
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1018	0.1766
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.021	0.5767	0.5287
Trypanosoma brucei	hypothetical protein, conserved	0.0075	0.1018	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.021	0.5767	1
Onchocerca volvulus		0.0075	0.1018	0.1628
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0075	0.1018	0.1766
Trypanosoma cruzi	WLM domain containing protein, putative	0.0075	0.1018	1
Brugia malayi	brahma associated protein 60 kDa	0.021	0.5767	1
Trypanosoma brucei	hypothetical protein, conserved	0.0075	0.1018	1
Schistosoma mansoni	fusion	0.0075	0.1018	0.1628
Loa Loa (eye worm)	brahma associated protein	0.021	0.5767	1
Leishmania major	hypothetical protein, conserved	0.0075	0.1018	1
Brugia malayi	YY1-associated factor 2	0.0075	0.1018	0.1766
Onchocerca volvulus		0.021	0.5767	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.8147	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.021	0.5767	0.5
Schistosoma mansoni	hypothetical protein	0.021	0.5767	1
Chlamydia trachomatis	DNA topoisomerase I	0.021	0.5767	0.5
Schistosoma mansoni	brg-1 associated factor	0.021	0.5767	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1018	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	23.1093 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

External resources for this compound

ChEMBL: CHEMBL1304855

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.

Detailed information for compound 1456860