TDR Targets

Basic information

Technical information

TDR Targets ID: 1422369
Name: MLS000860507
MW: 480.922 | Formula: C20H21ClN4O6S
H donors: 3 H acceptors: 4 LogP: 2.09 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC
InChi: 1S/C20H21ClN4O6S/c1-30-15-4-3-11(21)9-13(15)24-20(29)25-7-6-22-18(27)14(25)10-16(26)23-12-5-8-32-17(12)19(28)31-2/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,22,27)(H,23,26)(H,24,29)
InChiKey: RBWBOHIHKURDNG-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

SMR000458591
methyl 3-[(2-{1-[(5-chloro-2-methoxyanilino)carbonyl]-3-oxo-2-piperazinyl}acetyl)amino]-2-thiophenecarboxylate
SR-01000634841-1
Oprea1_174600

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed), beta	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania donovani	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma brucei	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Mycobacterium tuberculosis	Conserved hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania major	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma brucei gambiense	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania braziliensis	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma congolense	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania infantum	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	polymerase (DNA directed), beta	335 aa	303 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0247	0.2027	0.651
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.003	0.0105	0.5
Brugia malayi	isocitrate dehydrogenase	0.0247	0.2027	0.2027
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.1539	0.7462
Brugia malayi	N-terminal motif family protein	0.0186	0.1482	0.1482
Schistosoma mansoni	tar DNA-binding protein	0.0388	0.3275	0.4746
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1367	0.4293
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0224	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0785	0.6785	0.6757
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.3066	1
Leishmania major	mitochondrial DNA polymerase beta	0.0365	0.3066	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.0392	0.1022
Brugia malayi	Latrophilin receptor protein 2	0.0363	0.3054	0.3054
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0247	0.2027	0.6061
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1367	0.4293
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0247	0.2027	0.651
Brugia malayi	hypothetical protein	0.0043	0.0224	0.0224
Brugia malayi	photoreceptor-specific nuclear receptor	0.0255	0.2091	0.2091
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1149	1	1
Loa Loa (eye worm)	hypothetical protein	0.0255	0.2091	0.2021
Brugia malayi	Isocitrate dehydrogenase	0.0247	0.2027	0.2027
Echinococcus multilocularis	tar DNA binding protein	0.0388	0.3275	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0247	0.2027	0.6061
Echinococcus multilocularis	isocitrate dehydrogenase	0.0247	0.2027	0.6061
Loa Loa (eye worm)	RNA binding protein	0.0388	0.3275	0.3216
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0365	0.3066	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0078	0.0532	0.1348
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0173	0.1367	0.4293
Echinococcus granulosus	p2X purinoceptor 4	0.0078	0.0532	0.1348
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0247	0.2027	0.1956
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.003	0.0105	0.5
Schistosoma mansoni	P2X receptor subunit	0.0078	0.0532	0.064
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0247	0.2027	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0293	0.0689
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0363	0.3054	0.9303
Mycobacterium ulcerans	hypothetical protein	0.0192	0.1539	1
Schistosoma mansoni	hypothetical protein	0.0363	0.3054	0.4415
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.003	0.0105	0.0017
Schistosoma mansoni	tar DNA-binding protein	0.0388	0.3275	0.4746
Entamoeba histolytica	hypothetical protein	0.0043	0.0224	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0293	0.0689
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.003	0.0105	0.0105
Brugia malayi	Probable isocitrate dehydrogenase	0.003	0.0105	0.0105
Schistosoma mansoni	hypothetical protein	0.0363	0.3054	0.4415
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0388	0.3275	0.3216
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.003	0.0105	0.5
Echinococcus granulosus	p2X purinoceptor 4	0.0078	0.0532	0.1348
Echinococcus multilocularis	GPCR, family 2	0.0363	0.3054	0.9303
Echinococcus multilocularis	p2X purinoceptor 4	0.0078	0.0532	0.1348
Schistosoma mansoni	hypothetical protein	0.0363	0.3054	0.4415
Echinococcus granulosus	tar DNA binding protein	0.0388	0.3275	1
Brugia malayi	RNA binding protein	0.0388	0.3275	0.3275
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.003	0.0105	0.0105
Loa Loa (eye worm)	TAR-binding protein	0.0388	0.3275	0.3216
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0247	0.2027	0.6061
Echinococcus granulosus	p2X purinoceptor 4	0.0078	0.0532	0.1348
Schistosoma mansoni	hypothetical protein	0.0785	0.6785	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1482	0.1407
Loa Loa (eye worm)	hypothetical protein	0.1149	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0247	0.2027	0.6061
Schistosoma mansoni	tar DNA-binding protein	0.0388	0.3275	0.4746
Toxoplasma gondii	isocitrate dehydrogenase	0.0247	0.2027	1
Schistosoma mansoni	P2X receptor subunit	0.0078	0.0532	0.064
Loa Loa (eye worm)	hypothetical protein	0.0363	0.3054	0.2993
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0224	0.0178
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0363	0.3054	0.3054
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1149	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0224	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0363	0.3054	0.9303
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0247	0.2027	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0078	0.0532	0.1348
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0363	0.3054	0.9303
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0186	0.1482	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0105	0.0017
Schistosoma mansoni	hypothetical protein	0.0043	0.0224	0.0178
Toxoplasma gondii	isocitrate dehydrogenase	0.0247	0.2027	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0785	0.6785	0.6785
Entamoeba histolytica	hypothetical protein	0.0043	0.0224	1
Schistosoma mansoni	hypothetical protein	0.0363	0.3054	0.4415
Entamoeba histolytica	hypothetical protein	0.0043	0.0224	1
Brugia malayi	hypothetical protein	0.0028	0.0088	0.0088
Brugia malayi	TAR-binding protein	0.0388	0.3275	0.3275
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0293	0.0689
Echinococcus granulosus	GPCR family 2	0.0363	0.3054	0.9303
Brugia malayi	RNA recognition motif domain containing protein	0.0388	0.3275	0.3275
Toxoplasma gondii	hypothetical protein	0.0059	0.036	0.1402
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0247	0.2027	0.651
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0247	0.2027	0.2877
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.3066	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0224	0.0374
Schistosoma mansoni	P2X receptor subunit	0.0078	0.0532	0.064
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0247	0.2027	0.651
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0247	0.2027	0.651
Schistosoma mansoni	P2X receptor subunit	0.0078	0.0532	0.064
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0051	0.0293	0.0689
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0363	0.3054	0.9303
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0247	0.2027	0.6061
Leishmania major	isocitrate dehydrogenase, putative	0.003	0.0105	0.0057
Schistosoma mansoni	tar DNA-binding protein	0.0388	0.3275	0.4746
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0363	0.3054	0.2993
Brugia malayi	Probable isocitrate dehydrogenase	0.003	0.0105	0.0105
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.003	0.0105	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0388	0.3275	0.4746
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0247	0.2027	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (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)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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: CHEMBL1561518

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 1422369