TDR Targets

Basic information

Technical information

TDR Targets ID: 1352525
Name: (E)-N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl ]-3-phenylprop-2-enamide
MW: 374.82 | Formula: C22H15ClN2O2
H donors: 1 H acceptors: 2 LogP: 5.31 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(ccc1Cl)c1nc2c(o1)cccc2)/C=C/c1ccccc1
InChi: 1S/C22H15ClN2O2/c23-17-12-11-16(22-25-18-8-4-5-9-20(18)27-22)14-19(17)24-21(26)13-10-15-6-2-1-3-7-15/h1-14H,(H,24,26)/b13-10+
InChiKey: OMGZAVUMIUVQRJ-JLHYYAGUSA-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

(E)-N-[5-(1,3-benzoxazol-2-yl)-2-chloro-phenyl]-3-phenyl-prop-2-enamide
(E)-N-[5-(1,3-benzoxazol-2-yl)-2-chloro-phenyl]-3-phenyl-acrylamide
NCGC00098417-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0419	0.49	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0274	0.0455
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.0053	0.1942
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0026	0.0053	0.1942
Brugia malayi	MH2 domain containing protein	0.0144	0.1514	0.3765
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0274	0.0455
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0419	0.49	1
Schistosoma mansoni	importin beta-1	0.0029	0.0094	0.0094
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0026	0.0053	0.1942
Loa Loa (eye worm)	hypothetical protein	0.0348	0.4021	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0274	0.0681
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0419	0.49	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0274	0.0681
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0094	0.3424
Mycobacterium ulcerans	lipase LipD	0.0043	0.0274	0.0455
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0274	0.0455
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0038	0.0211	0.0211
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0274	1
Loa Loa (eye worm)	cytochrome P450	0.0026	0.0053	0.0132
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0274	0.0274
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0419	0.49	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0027	0.0971
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0419	0.49	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0274	0.0455
Brugia malayi	cytochrome P450	0.0026	0.0053	0.0132
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0419	0.49	1
Brugia malayi	Importin beta-1 subunit	0.0029	0.0094	0.0233
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0026	0.0053	0.1942
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0274	0.0455
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0274	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0308	0.3531	0.8781
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0419	0.49	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0026	0.0053	0.1942
Echinococcus granulosus	snurportin 1	0.0308	0.3531	0.3531
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0274	0.0455
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0274	0.0681
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0274	0.0455
Schistosoma mansoni	high-affinity choline transporter	0.0348	0.4021	0.4021
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0038	0.0211	0.0211
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0053	0.0132
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0274	1
Echinococcus granulosus	solute carrier family 5	0.0038	0.0211	0.0211
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.0053	0.0132
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0094	0.3424
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0274	0.0274
Echinococcus multilocularis	solute carrier family 5	0.0038	0.0211	0.0211
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0038	0.0211	0.0211
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0027	0.0971
Schistosoma mansoni	hypothetical protein	0.0026	0.0053	0.0053
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0053	0.0132
Brugia malayi	beta-lactamase family protein	0.0043	0.0274	0.0681
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0094	0.0094
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0419	0.49	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0274	0.0455
Toxoplasma gondii	ABC1 family protein	0.0043	0.0274	0.0294
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0274	0.0274
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0419	0.49	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0274	0.0455
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0053	0.1942
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0053	0.0132
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0419	0.49	1
Schistosoma mansoni	inositol transporter	0.0038	0.0211	0.0211
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0419	0.49	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0274	0.0455
Brugia malayi	Sodium:solute symporter family protein	0.0038	0.0211	0.0524
Trichomonas vaginalis	esterase, putative	0.0043	0.0274	1
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0419	0.49	1
Echinococcus multilocularis	high affinity choline transporter 1	0.0348	0.4021	0.4021
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0274	0.0455
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3159	0.6409
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0274	0.0681
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0053	0.0132
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0274	0.0455
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0419	0.49	1
Leishmania major	cytochrome p450-like protein	0.0026	0.0053	0.1942
Echinococcus granulosus	cytochrome P450 2K1	0.0026	0.0053	0.0053
Echinococcus multilocularis		0.0026	0.0053	0.0053
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0274	1
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0038	0.0211	0.0211
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0779	0.9328	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0274	1
Mycobacterium leprae	putative cytochrome p450	0.0419	0.49	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0419	0.49	1
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0038	0.0211	0.0211
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0094	0.0094
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0419	0.49	1
Leishmania major	cytochrome p450-like protein	0.0026	0.0053	0.1942
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0274	0.0455
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0027	0.0971
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0274	0.0681
Schistosoma mansoni	sodium/solute symporter	0.0038	0.0211	0.0211
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0027	0.0971
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0038	0.0211	0.0226
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0027	0.0971
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0274	0.0455
Leishmania major	cytochrome p450-like protein	0.0026	0.0053	0.1942
Schistosoma mansoni	hypothetical protein	0.0308	0.3531	0.3531
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1514	0.3765
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0274	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0274	0.0681
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0274	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	1	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0274	0.0455
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0419	0.49	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0274	0.0681
Mycobacterium ulcerans	oxidoreductase	0.0394	0.4585	0.9351
Leishmania major	hypothetical protein, conserved	0.0043	0.0274	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0419	0.49	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0274	0.0455
Mycobacterium tuberculosis	Probable oxidoreductase	0.0394	0.4585	0.9351
Entamoeba histolytica	hypothetical protein	0.0023	0.0027	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0419	0.49	1
Schistosoma mansoni	cytochrome P450	0.0026	0.0053	0.0053
Brugia malayi	GH02984p	0.0348	0.4021	1
Echinococcus multilocularis	snurportin 1	0.0308	0.3531	0.3531
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0211	0.0524
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1514	0.3765
Schistosoma mansoni	inositol transporter	0.0038	0.0211	0.0211
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0419	0.49	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0419	0.49	1
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0419	0.49	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0026	0.0053	0.1942
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0053	0.1942
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0038	0.0211	0.0211
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0419	0.49	1
Onchocerca volvulus		0.0043	0.0274	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0094	0.0233
Plasmodium falciparum	importin beta, putative	0.0029	0.0094	1
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0419	0.49	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0274	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0274	0.0681
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0094	0.3424
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0419	0.49	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0274	0.0681
Onchocerca volvulus		0.0043	0.0274	1
Brugia malayi	RNA, U transporter 1	0.0082	0.0749	0.1862
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0419	0.49	1
Echinococcus granulosus	sodium:glucose cotransporter	0.0038	0.0211	0.0211
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0053	0.0132
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0419	0.49	1
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0288	0.0717
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0274	0.0681
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0288	0.0717
Echinococcus granulosus	high affinity choline transporter 1	0.0348	0.4021	0.4021
Echinococcus multilocularis	microtubule associated protein 2	0.0833	1	1
Onchocerca volvulus		0.0043	0.0274	1
Brugia malayi	beta-lactamase	0.0043	0.0274	0.0681
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0094	0.0101
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0274	0.0274
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0274	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 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)	1.5849 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1444980

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 1352525