TDR Targets

Basic information

Technical information

TDR Targets ID: 906707
Name: methyl 2-[(5-chloro-4-methoxy-6-methylpyrimid in-2-yl)-(4-methylphenyl)sulfonylamino]acetat e
MW: 399.849 | Formula: C16H18ClN3O5S
H donors: 0 H acceptors: 5 LogP: 2.86 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1nc(C)c(c(n1)OC)Cl
InChi: 1S/C16H18ClN3O5S/c1-10-5-7-12(8-6-10)26(22,23)20(9-13(21)24-3)16-18-11(2)14(17)15(19-16)25-4/h5-8H,9H2,1-4H3
InChiKey: PVDLLHXJBLVROH-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

methyl 2-[(5-chloro-4-methoxy-6-methyl-pyrimidin-2-yl)-(4-methylphenyl)sulfonyl-amino]acetate
2-[(5-chloro-4-methoxy-6-methyl-2-pyrimidinyl)-(4-methylphenyl)sulfonylamino]acetic acid methyl ester
2-[(5-chloro-4-methoxy-6-methyl-pyrimidin-2-yl)-(4-methylphenyl)sulfonyl-amino]acetic acid methyl ester
methyl 2-[(5-chloro-4-methoxy-6-methyl-pyrimidin-2-yl)-(4-methylphenyl)sulfonyl-amino]ethanoate
Oprea1_741637
ZINC02372502
STOCK1S-25385
ChemDiv1_003205
MLS000071152
SMR000034203
Oprea1_723744

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor)	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypoxia-induced factor 1	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	hypoxia-induced factor 1	Get druggable targets OG5_131074	All targets in OG5_131074
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131074	All targets in OG5_131074
Brugia malayi	hypothetical protein	Get druggable targets OG5_131074	All targets in OG5_131074

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	0.7649	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1145	0.1145
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0461	0.0461
Onchocerca volvulus		0.0029	0.0461	0.3611
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0461	0.0461
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0461	0.0461
Brugia malayi	Papain family cysteine protease containing protein	0.0029	0.0461	0.0461
Entamoeba histolytica	cysteine protease, putative	0.0029	0.0461	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.0461	0.0603
Onchocerca volvulus		0.0029	0.0461	0.3611
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Plasmodium vivax	vivapain-2	0.0029	0.0461	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0156	0.7649	1
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0461	0.0461
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Onchocerca volvulus		0.0043	0.1277	1
Brugia malayi	PAS domain containing protein	0.0059	0.2144	0.2144
Trypanosoma cruzi	cruzipain precursor, putative	0.0029	0.0461	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0029	0.0461	0.243
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0054	0.1898	1
Giardia lamblia	Cathepsin B precursor	0.0054	0.1898	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Onchocerca volvulus	Cathepsin F homolog	0.0029	0.0461	0.3611
Onchocerca volvulus		0.0029	0.0461	0.3611
Onchocerca volvulus		0.0029	0.0461	0.3611
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.0461	0.0603
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0029	0.0461	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.0461	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Echinococcus multilocularis	cathepsin b	0.0156	0.7649	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0029	0.0461	0.243
Brugia malayi	bHLH-PAS transcription factor	0.0043	0.1277	0.1277
Mycobacterium ulcerans	putative regulatory protein	0.0043	0.1277	0.5
Echinococcus granulosus	single minded 2	0.0043	0.1277	0.167
Onchocerca volvulus		0.0029	0.0461	0.3611
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.0461	0.0603
Brugia malayi	cathepsin B-like cysteine proteinase	0.0156	0.7649	0.7649
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0054	0.1898	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0029	0.0461	0.0461
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2227	0.2227
Loa Loa (eye worm)	cathepsin B	0.0054	0.1898	0.1898
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Giardia lamblia	Cathepsin B precursor	0.0054	0.1898	0.5
Echinococcus multilocularis	cathepsin b	0.0156	0.7649	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Onchocerca volvulus		0.0029	0.0461	0.3611
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2227	0.2227
Onchocerca volvulus	Cathepsin L homolog	0.0029	0.0461	0.3611
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0461	0.0461
Schistosoma mansoni	hypothetical protein	0.0041	0.1145	0.1497
Giardia lamblia	Cathepsin B precursor	0.0054	0.1898	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.0461	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0029	0.0461	0.5
Echinococcus granulosus	cathepsin b	0.0156	0.7649	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0059	0.2144	0.2803
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	0.7649	1
Brugia malayi	hypoxia-induced factor 1	0.0182	0.9133	0.9133
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Echinococcus granulosus	cathepsin b	0.0156	0.7649	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	0.7649	1
Loa Loa (eye worm)	hypothetical protein	0.0197	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.0461	0.0603
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0461	0.0461
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0029	0.0461	0.0461
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0182	0.9133	0.9133
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0054	0.1898	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.7649	0.7649
Loa Loa (eye worm)	hypothetical protein	0.006	0.2227	0.2227
Echinococcus multilocularis	transfer RNA-Lys	0.0043	0.1277	0.1135
Toxoplasma gondii	cathepsin B	0.0054	0.1898	1
Loa Loa (eye worm)	ctsf protein	0.0029	0.0461	0.0461
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0054	0.1898	0.2482
Loa Loa (eye worm)	fibroinase	0.0029	0.0461	0.0461
Brugia malayi	Cathepsin L-like precursor	0.0029	0.0461	0.0461
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0029	0.0461	0.0603
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0156	0.7649	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1145	0.1145
Onchocerca volvulus		0.0029	0.0461	0.3611
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.0461	0.0603
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0054	0.1898	0.2482
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Echinococcus granulosus	cathepsin l1	0.0029	0.0461	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0029	0.0461	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.0461	0.0603
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0029	0.0461	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Schistosoma mansoni	single-minded	0.0059	0.2144	0.2803
Onchocerca volvulus	Cathepsin L homolog	0.0029	0.0461	0.3611
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.0461	0.243
Plasmodium vivax	vivapain-2	0.0029	0.0461	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.0461	0.243
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2227	0.2227
Loa Loa (eye worm)	cysteine protease	0.0029	0.0461	0.0461

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0294 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)	= 0.5012 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]	ChEMBL.	No reference
Potency (functional)	= 0.5012 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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.

External resources for this compound

ChEMBL: CHEMBL1541618
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 906707