TDR Targets

Basic information

Technical information

TDR Targets ID: 1701850
Name: 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobe nzamide
MW: 327.763 | Formula: C14H18ClN3O4
H donors: 1 H acceptors: 3 LogP: 1.68 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)NCCCN1CCOCC1
InChi: 1S/C14H18ClN3O4/c15-12-3-2-11(10-13(12)18(20)21)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19)
InChiKey: GLKPYMAOIAWVEH-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-morpholinopropyl)-3-nitro-benzamide
4-chloro-N-(3-morpholinopropyl)-3-nitrobenzamide
4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitro-benzamide
STK179285
4-chloro-3-nitro-N-[3-(4-morpholinyl)propyl]benzamide
MLS001180881
SMR000476214

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0515	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0266	0.198	0.198
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0391	0.5998	0.5998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0391	0.5998	1
Echinococcus multilocularis	cysteine protease	0.0391	0.5998	0.5998
Trypanosoma cruzi	cysteine peptidase, putative	0.0391	0.5998	0.5956
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Onchocerca volvulus		0.0391	0.5998	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0391	0.5998	0.5956
Loa Loa (eye worm)	hypothetical protein	0.0266	0.198	0.1655
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Loa Loa (eye worm)	hypothetical protein	0.0266	0.198	0.1655
Echinococcus granulosus	cathepsin b	0.0515	1	1
Brugia malayi	Cathepsin L-like precursor	0.0391	0.5998	0.5956
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0391	0.5998	0.5836
Loa Loa (eye worm)	hypothetical protein	0.0515	1	1
Echinococcus granulosus	cathepsin b	0.0515	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0515	1	1
Loa Loa (eye worm)	hypothetical protein	0.0391	0.5998	0.5836
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0217	0.0389	0.0288
Echinococcus granulosus	cathepsin l1	0.0391	0.5998	0.5998
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Plasmodium vivax	vivapain-2	0.0391	0.5998	1
Loa Loa (eye worm)	fibroinase	0.0391	0.5998	0.5836
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0391	0.5998	0.5998
Echinococcus multilocularis	cathepsin b	0.0515	1	1
Echinococcus multilocularis	cysteine protease	0.0391	0.5998	0.5998
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0391	0.5998	0.5998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0391	0.5998	0.5998
Onchocerca volvulus		0.0391	0.5998	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0208	0.0105	0.0105
Onchocerca volvulus	Cathepsin L homolog	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Brugia malayi	cathepsin L-like precursor	0.0266	0.198	0.1895
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Brugia malayi	Cathepsin L-like precursor	0.0266	0.198	0.1895
Entamoeba histolytica	cysteine protease, putative	0.0391	0.5998	1
Echinococcus granulosus	cysteine protease	0.0208	0.0105	0.0105
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0391	0.5998	1
Loa Loa (eye worm)	hypothetical protein	0.0266	0.198	0.1655
Trypanosoma cruzi	cysteine peptidase, putative	0.0391	0.5998	0.5956
Brugia malayi	Cathepsin L-like precursor	0.0266	0.198	0.1895
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0391	0.5998	0.5998
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0266	0.198	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Giardia lamblia	Cathepsin B precursor	0.0217	0.0389	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0391	0.5998	0.5998
Echinococcus multilocularis	cathepsin L cysteine protease	0.0391	0.5998	0.5998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0266	0.198	0.1895
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0391	0.5998	0.5836
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0217	0.0389	0.0389
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Loa Loa (eye worm)	ctsf protein	0.0391	0.5998	0.5836
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0208	0.0105	0.0105
Brugia malayi	Cathepsin L-like precursor	0.0391	0.5998	0.5956
Onchocerca volvulus	Cathepsin F homolog	0.0391	0.5998	1
Echinococcus granulosus	cathepsin l1	0.0266	0.198	0.198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Onchocerca volvulus		0.0391	0.5998	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0208	0.0105	0.0105
Onchocerca volvulus		0.0391	0.5998	1
Entamoeba histolytica	cysteine proteinase, putative	0.0391	0.5998	1
Toxoplasma gondii	cathepsin CPL	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0266	0.198	0.3182
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0515	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0515	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0391	0.5998	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0515	1	1
Echinococcus multilocularis	cathepsin b	0.0515	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0217	0.0389	0.0483
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0208	0.0105	0.0105
Onchocerca volvulus		0.0391	0.5998	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0266	0.198	0.1895
Loa Loa (eye worm)	cysteine protease	0.0391	0.5998	0.5836
Entamoeba histolytica	cysteine proteinase, putative	0.0266	0.198	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0391	0.5998	0.5956
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0391	0.5998	1
Plasmodium vivax	vivapain-2	0.0391	0.5998	1
Giardia lamblia	Cathepsin B precursor	0.0217	0.0389	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Brugia malayi	Cathepsin L-like precursor	0.0391	0.5998	0.5956
Onchocerca volvulus		0.0391	0.5998	1
Onchocerca volvulus		0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Brugia malayi	Cathepsin L-like precursor	0.0391	0.5998	0.5956
Onchocerca volvulus	Cathepsin L homolog	0.0391	0.5998	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0391	0.5998	0.5956
Brugia malayi	Papain family cysteine protease containing protein	0.0391	0.5998	0.5956
Leishmania major	cysteine peptidase A (CPA)	0.0391	0.5998	1
Brugia malayi	Cathepsin L-like precursor	0.0391	0.5998	0.5956
Schistosoma mansoni	cathepsin F (C01 family)	0.0391	0.5998	0.5998
Echinococcus granulosus	cathepsin L	0.0208	0.0105	0.0105
Giardia lamblia	Cathepsin B precursor	0.0217	0.0389	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0217	0.0389	0.0483
Brugia malayi	Cathepsin L-like precursor	0.0391	0.5998	0.5956
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0391	0.5998	1
Leishmania major	cathepsin L-like protease	0.0391	0.5998	1
Echinococcus multilocularis	cathepsin L	0.0208	0.0105	0.0105
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0391	0.5998	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	18.3564 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)	29.0929 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: CHEMBL2138590

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 1701850