TDR Targets

Basic information

Technical information

TDR Targets ID: 1422735
Name: N-[3-amino-1-[3-nitro-4-(propan-2-ylamino)phe nyl]-3-oxopropyl]benzamide
MW: 370.402 | Formula: C19H22N4O4
H donors: 3 H acceptors: 4 LogP: 2.74 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)CC(c1ccc(c(c1)[N+](=O)[O-])NC(C)C)NC(=O)c1ccccc1
InChi: 1S/C19H22N4O4/c1-12(2)21-15-9-8-14(10-17(15)23(26)27)16(11-18(20)24)22-19(25)13-6-4-3-5-7-13/h3-10,12,16,21H,11H2,1-2H3,(H2,20,24)(H,22,25)
InChiKey: OLPQNUNDLBQIAB-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-[3-amino-1-[4-(isopropylamino)-3-nitro-phenyl]-3-oxo-propyl]benzamide
N-[3-amino-1-[4-(isopropylamino)-3-nitrophenyl]-3-oxopropyl]benzamide
N-[3-amino-1-[4-(isopropylamino)-3-nitro-phenyl]-3-keto-propyl]benzamide
N-[3-amino-1-[3-nitro-4-(propan-2-ylamino)phenyl]-3-oxo-propyl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0747	0.5
Echinococcus granulosus	muscleblind protein	0.018	0.7415	0.999
Echinococcus multilocularis	geminin	0.0181	0.7423	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0757	0.1019
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0747	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0747	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0931	0.1193
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0747	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0747	0.1007
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2586	0.3484
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2586	0.3484
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0747	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2586	0.3441
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.081	0.1091
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0747	0.0944
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1829	0.2412
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0747	0.1007
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0747	0.5
Trichomonas vaginalis	esterase, putative	0.0037	0.0747	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0747	0.0944
Brugia malayi	beta-lactamase family protein	0.0037	0.0747	0.0676
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0747	0.0676
Schistosoma mansoni	bromodomain containing protein	0.0067	0.2164	0.2916
Brugia malayi	RNA binding protein	0.0076	0.2586	0.3247
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0747	0.0944
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1143	0.1481
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2586	0.3484
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0943	0.121
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2586	0.3484
Loa Loa (eye worm)	hypothetical protein	0.018	0.7415	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0147	0.0198
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1829	0.2188
Entamoeba histolytica	hypothetical protein	0.0037	0.0757	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2586	0.3484
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2586	0.3484
Schistosoma mansoni	hypothetical protein	0.0022	0.0052	0.0071
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0747	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0747	0.0676
Schistosoma mansoni	hypothetical protein	0.0037	0.0757	0.1019
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0147	0.0198
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0747	0.5
Echinococcus multilocularis	muscleblind protein	0.018	0.7415	0.999
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0747	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0747	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0757	0.1019
Schistosoma mansoni	hypothetical protein	0.0181	0.7423	1
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0747	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2586	0.3484
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0747	0.1007
Loa Loa (eye worm)	hypothetical protein	0.018	0.7415	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2586	0.3247
Brugia malayi	Bromodomain containing protein	0.008	0.2745	0.3469
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.1987	0.2677
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2586	0.3441
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2533	0.3369
Onchocerca volvulus		0.0037	0.0747	0.5
Leishmania major	hypothetical protein, conserved	0.0037	0.0747	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2586	0.3441
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0747	0.0944
Brugia malayi	Bromodomain containing protein	0.0041	0.0927	0.0927
Schistosoma mansoni	hypothetical protein	0.0181	0.7423	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0747	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0943	0.095
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.081	0.1091
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0747	0.0944
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0747	0.0944
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0747	0.0944
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0747	0.5
Brugia malayi	TAR-binding protein	0.0076	0.2586	0.3247
Entamoeba histolytica	hypothetical protein	0.0037	0.0757	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.0943	0.1271
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1829	0.2188
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0747	0.0944
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0747	0.1007
Mycobacterium ulcerans	lipase LipD	0.0037	0.0747	0.5
Onchocerca volvulus		0.0037	0.0747	0.5
Brugia malayi	Muscleblind-like protein	0.018	0.7415	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1829	0.2412
Brugia malayi	beta-lactamase	0.0037	0.0747	0.0676
Echinococcus granulosus	geminin	0.0181	0.7423	1
Echinococcus multilocularis	muscleblind protein 1	0.018	0.7415	0.999
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0147	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1048	0.1352
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.1987	0.2677
Entamoeba histolytica	hypothetical protein	0.0037	0.0757	0.5
Brugia malayi	hypothetical protein	0.0037	0.0757	0.0689
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0747	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0747	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0757	0.5
Toxoplasma gondii	ABC1 family protein	0.0037	0.0747	0.5
Onchocerca volvulus		0.0037	0.0747	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0757	0.1019

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	12.5893 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	29.9349 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	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: CHEMBL1555149

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 1422735