TDR Targets

Basic information

Technical information

TDR Targets ID: 1388889
Name: N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin -1-yl]acetyl]-4-methoxybenzohydrazide
MW: 426.444 | Formula: C21H23FN6O3
H donors: 2 H acceptors: 4 LogP: 2.19 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)NNC(=O)CN1CCC(CC1)n1nnc2c1ccc(c2)F
InChi: 1S/C21H23FN6O3/c1-31-17-5-2-14(3-6-17)21(30)25-24-20(29)13-27-10-8-16(9-11-27)28-19-7-4-15(22)12-18(19)23-26-28/h2-7,12,16H,8-11,13H2,1H3,(H,24,29)(H,25,30)
InChiKey: AZZGFNDBOPOTGR-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'-[2-[4-(5-fluorobenzotriazol-1-yl)-1-piperidyl]acetyl]-4-methoxy-benzohydrazide
N'-[2-[4-(5-fluoro-1-benzotriazolyl)-1-piperidinyl]-1-oxoethyl]-4-methoxybenzohydrazide
N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]ethanoyl]-4-methoxy-benzohydrazide
4-Methoxy-benzoic acid N'-{2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetyl}-hydrazide
MLS000559256
SMR000173658
ASN 07876443

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0395	0.0395
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0096	0.1985	0.1985
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0395	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1016	0.1016
Onchocerca volvulus		0.0061	0.0926	1
Brugia malayi	TAR-binding protein	0.0064	0.1016	0.1016
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.075	0.075
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0143	0.3413	1
Leishmania major	hypothetical protein, conserved	0.0043	0.0395	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0395	0.0395
Onchocerca volvulus		0.0061	0.0926	1
Loa Loa (eye worm)	glutaminase 2	0.0298	0.8091	0.8091
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1016	0.1016
Brugia malayi	RNA binding protein	0.0064	0.1016	0.1016
Schistosoma mansoni	glutaminase	0.0298	0.8091	0.8091
Loa Loa (eye worm)	hypothetical protein	0.0361	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0395	0.0395
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.075	0.075
Loa Loa (eye worm)	carboxylesterase	0.0361	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0001	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0061	0.0926	0.0926
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0124	0.2831	0.8073
Onchocerca volvulus		0.0061	0.0926	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0061	0.0926	0.0691
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0115	0.2567	0.2822
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0395	0.0395
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0254	0.6757	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0395	0.0395
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0395	0.0395
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0395	0.5228
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.075	0.075
Echinococcus granulosus	BC026374 protein S09 family	0.0061	0.0926	0.0926
Loa Loa (eye worm)	hypothetical protein	0.003	0.0001	0.0001
Echinococcus granulosus	tar DNA binding protein	0.0064	0.1016	0.1016
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.1016	0.1016
Schistosoma mansoni	BC026374 protein (S09 family)	0.0061	0.0926	0.0926
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0143	0.3413	0.4264
Brugia malayi	Carboxylesterase family protein	0.0061	0.0926	0.0926
Toxoplasma gondii	ABC1 family protein	0.0043	0.0395	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0361	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0061	0.0926	0.0691
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.075	0.075
Brugia malayi	Carboxylesterase family protein	0.0061	0.0926	0.0926
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0395	0.0395
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.075	0.075
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.075	0.075
Loa Loa (eye worm)	glutaminase	0.0298	0.8091	0.8091
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.075	0.075
Loa Loa (eye worm)	carboxylesterase	0.0061	0.0926	0.0926
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0061	0.0926	0.0926
Trichomonas vaginalis	spcc417.12 protein, putative	0.0061	0.0926	0.0691
Brugia malayi	hypothetical protein	0.0061	0.0926	0.0926
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0061	0.0926	0.0751
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0395	0.0395
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0061	0.0926	0.0926
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.7472	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.1066	0.1066
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1016	0.1016
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0395	0.0395
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0395	0.0395
Mycobacterium tuberculosis	Probable aminotransferase	0.0143	0.3413	0.4264
Mycobacterium ulcerans	glutaminase	0.0298	0.8091	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0061	0.0926	0.0926
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0115	0.2567	0.3069
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.075	0.075
Schistosoma mansoni	acetylcholinesterase	0.0061	0.0926	0.0926
Onchocerca volvulus		0.0061	0.0926	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0395	0.0395
Brugia malayi	glutaminase DH11.1	0.0298	0.8091	0.8091
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.075	0.075
Loa Loa (eye worm)	acetylcholinesterase 1	0.0361	1	1
Trypanosoma brucei	beta lactamase	0.0055	0.0754	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1016	0.1016
Echinococcus multilocularis	acetylcholinesterase	0.0361	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0361	1	1
Echinococcus multilocularis	neuroligin	0.0061	0.0926	0.0926
Loa Loa (eye worm)	carboxylesterase	0.0061	0.0926	0.0926
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0124	0.2831	0.3166
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0096	0.1985	0.1985
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0395	0.0395
Onchocerca volvulus		0.0061	0.0926	1
Echinococcus granulosus	acetylcholinesterase	0.0361	1	1
Echinococcus granulosus	neuroligin	0.0061	0.0926	0.0926
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0061	0.0926	0.0926
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0055	0.0754	0.1191
Schistosoma mansoni	gliotactin	0.0061	0.0926	0.0926
Echinococcus multilocularis	carboxylesterase 5A	0.0361	1	1
Brugia malayi	hypothetical protein	0.003	0.0001	0.0001
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0143	0.3413	0.3921
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0254	0.6757	0.5
Trichomonas vaginalis	glutaminase, putative	0.0298	0.8091	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0061	0.0926	0.0926
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.1016	0.1016
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0061	0.0926	0.0926
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0124	0.2831	0.3442
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0143	0.3413	0.3921
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0096	0.1985	0.1985
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0061	0.0926	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0361	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Mycobacterium ulcerans	lipoprotein LpqF	0.0055	0.0754	0.0467
Treponema pallidum	fructose-bisphosphate aldolase	0.0254	0.6757	0.5
Echinococcus granulosus	acetylcholinesterase	0.0361	1	1
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0055	0.0754	0.0508
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1016	0.1016
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.1016	0.1016
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Brugia malayi	Carboxylesterase family protein	0.0061	0.0926	0.0926
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0395	0.0395
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0395	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0395	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0061	0.0926	0.0751
Brugia malayi	Carboxylesterase family protein	0.0061	0.0926	0.0926
Giardia lamblia	Fructose-bisphosphate aldolase	0.0254	0.6757	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1985	0.1985
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Brugia malayi	beta-lactamase	0.0043	0.0395	0.0395
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0254	0.6757	0.8267
Mycobacterium ulcerans	hypothetical protein	0.0143	0.3413	0.3921
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1066	0.1066
Loa Loa (eye worm)	RNA binding protein	0.0064	0.1016	0.1016
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0061	0.0926	0.0926
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0395	1
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.1016	0.1016
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0926	0.0926
Brugia malayi	Carboxylesterase family protein	0.0361	1	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0395	0.0395
Echinococcus granulosus	para nitrobenzyl esterase	0.0061	0.0926	0.0926
Schistosoma mansoni	hypothetical protein	0.0066	0.1066	0.1066
Echinococcus granulosus	carboxylesterase 5A	0.0361	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 10 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)	10 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1525883

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 1388889