TDR Targets

Basic information

Technical information

TDR Targets ID: 1395174
Name: 4-chloro-N-[3-[(2-methoxy-5-morpholin-4-ylsul fonylphenyl)amino]-3-oxopropyl]benzamide
MW: 481.95 | Formula: C21H24ClN3O6S
H donors: 2 H acceptors: 4 LogP: 1.38 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1NC(=O)CCNC(=O)c1ccc(cc1)Cl)S(=O)(=O)N1CCOCC1
InChi: 1S/C21H24ClN3O6S/c1-30-19-7-6-17(32(28,29)25-10-12-31-13-11-25)14-18(19)24-20(26)8-9-23-21(27)15-2-4-16(22)5-3-15/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,26)
InChiKey: SFBKSUGJWDVIHI-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

4-chloro-N-[3-[(2-methoxy-5-morpholinosulfonyl-phenyl)amino]-3-oxo-propyl]benzamide
4-chloro-N-[3-[(2-methoxy-5-morpholinosulfonylphenyl)amino]-3-oxopropyl]benzamide
4-chloro-N-[3-keto-3-[(2-methoxy-5-morpholinosulfonyl-phenyl)amino]propyl]benzamide
4-chloro-N-[3-[(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)amino]-3-oxo-propyl]benzamide
T5375981

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Onchocerca volvulus	Cathepsin F homolog	0.0046	0.1242	1
Brugia malayi	Cathepsin L-like precursor	0.0046	0.1242	0.2498
Echinococcus multilocularis	cysteine protease	0.0046	0.1242	0.1242
Plasmodium vivax	vivapain-2	0.0046	0.1242	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0114	0.4974	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0114	0.4974	1
Echinococcus granulosus	cathepsin l1	0.0031	0.0395	0.0395
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Brugia malayi	MAP kinase sur-1	0.0114	0.4974	1
Entamoeba histolytica	cysteine proteinase, putative	0.0046	0.1242	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.4974	1
Onchocerca volvulus		0.0046	0.1242	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0114	0.4974	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0046	0.1242	0.2498
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0046	0.1242	0.2498
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0046	0.1242	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0031	0.0395	0.0395
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Trypanosoma cruzi	cysteine peptidase, putative	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0046	0.1242	0.185
Schistosoma mansoni	cathepsin F (C01 family)	0.0046	0.1242	0.1242
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0046	0.1242	0.1242
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Trypanosoma brucei	protein kinase, putative	0.0114	0.4974	1
Echinococcus multilocularis	geminin	0.0205	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0031	0.0395	0.0795
Entamoeba histolytica	cysteine proteinase, putative	0.0046	0.1242	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0114	0.4974	1
Brugia malayi	Cathepsin L-like precursor	0.0046	0.1242	0.2498
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Brugia malayi	cathepsin L-like precursor	0.0031	0.0395	0.0795
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus multilocularis	cysteine protease	0.0046	0.1242	0.1242
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0046	0.1242	0.185
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Entamoeba histolytica	hypothetical protein	0.0043	0.1084	0.8722
Echinococcus granulosus	mitogen activated protein kinase	0.0114	0.4974	0.4974
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.4974	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Entamoeba histolytica	hypothetical protein	0.0043	0.1084	0.8722
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Brugia malayi	Papain family cysteine protease containing protein	0.0046	0.1242	0.2498
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.4974	0.4974
Entamoeba histolytica	hypothetical protein	0.0043	0.1084	0.8722
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Entamoeba histolytica	cysteine proteinase, putative	0.0031	0.0395	0.3182
Onchocerca volvulus		0.0046	0.1242	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1084	0.1084
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0031	0.0395	0.0795
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Plasmodium vivax	vivapain-2	0.0046	0.1242	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Loa Loa (eye worm)	fibroinase	0.0046	0.1242	0.185
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Onchocerca volvulus		0.0046	0.1242	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0046	0.1242	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0031	0.0395	0.0795
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0114	0.4974	1
Onchocerca volvulus		0.0046	0.1242	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0046	0.1242	0.1242
Brugia malayi	Cathepsin L-like precursor	0.0031	0.0395	0.0795
Brugia malayi	hypothetical protein	0.0043	0.1084	0.2179
Schistosoma mansoni	cathepsin F (C01 family)	0.0046	0.1242	0.1242
Loa Loa (eye worm)	cysteine protease	0.0046	0.1242	0.185
Entamoeba histolytica	cysteine protease, putative	0.0046	0.1242	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0114	0.4974	0.4974
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.4974	1
Onchocerca volvulus	Cathepsin L homolog	0.0046	0.1242	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Brugia malayi	Cathepsin L-like precursor	0.0046	0.1242	0.2498
Entamoeba histolytica	hypothetical protein	0.0043	0.1084	0.8722
Onchocerca volvulus	Cathepsin L homolog	0.0046	0.1242	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0046	0.1242	0.1242
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0114	0.4974	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0114	0.4974	0.4974
Brugia malayi	Cathepsin L-like precursor	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0114	0.4974	1
Giardia lamblia	Kinase, CMGC MAPK	0.0114	0.4974	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0046	0.1242	0.2498
Trypanosoma cruzi	cruzipain precursor, putative	0.0046	0.1242	0.2498
Trypanosoma cruzi	cysteine peptidase, putative	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0114	0.4974	1
Brugia malayi	Cathepsin L-like precursor	0.0046	0.1242	0.2498
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1084	0.1084
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0031	0.0395	0.0795
Brugia malayi	Cathepsin L-like precursor	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Trypanosoma cruzi	cysteine peptidase, putative	0.0046	0.1242	0.2498
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1084	0.1084
Loa Loa (eye worm)	ctsf protein	0.0046	0.1242	0.185
Onchocerca volvulus		0.0046	0.1242	1
Brugia malayi	Cathepsin L-like precursor	0.0031	0.0395	0.0795
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0046	0.1242	0.1242
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1242	0.185
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Echinococcus granulosus	cathepsin l1	0.0046	0.1242	0.1242
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0046	0.1242	0.2498
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.1242	0.2498
Schistosoma mansoni	hypothetical protein	0.0043	0.1084	0.1084
Onchocerca volvulus		0.0046	0.1242	1
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.4974	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0046	0.1242	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0046	0.1242	0.1242
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0046	0.1242	0.1242
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0114	0.4974	0.4974
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0114	0.4974	1
Onchocerca volvulus		0.0046	0.1242	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5623 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)	6.5131 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)	7.3078 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	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)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	32.6294 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 56.2341 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	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: CHEMBL1529319

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 1395174