TDR Targets

Basic information

Technical information

TDR Targets ID: 864834
Name: 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenz aldehyde
MW: 263.272 | Formula: C11H9N3O3S
H donors: 0 H acceptors: 4 LogP: 1.71 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nccn1C
InChi: 1S/C11H9N3O3S/c1-13-5-4-12-11(13)18-10-3-2-8(7-15)6-9(10)14(16)17/h2-7H,1H3
InChiKey: UURVCBPJISXKEZ-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-(1-methylimidazol-2-yl)sulfanyl-3-nitro-benzaldehyde
4-[(1-methyl-2-imidazolyl)thio]-3-nitrobenzaldehyde
4-[(1-methylimidazol-2-yl)thio]-3-nitro-benzaldehyde
Oprea1_768280
T0514-0313
MLS001005905
SMR000349042
ZINC00051276

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	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	muscleblind 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
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	small conductance calcium activated potassium	0.1175	0.6319	1
Trypanosoma cruzi	ion transport protein, putative	0.0995	0.5314	1
Loa Loa (eye worm)	hypothetical protein	0.1175	0.6319	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0057	0.0095	0.0566
Echinococcus granulosus	calcium activated potassium channel variant	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0057	0.0095	0.0566
Trypanosoma cruzi	ion transport protein, putative	0.0995	0.5314	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0057	0.0095	0.0566
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0342	0.1678	0.2655
Schistosoma mansoni	hypothetical protein	0.1175	0.6319	0.6319
Echinococcus granulosus	potassium voltage gated channel protein	0.0125	0.0472	0.0747
Echinococcus multilocularis	Protein Red	0.0119	0.0438	0.0693
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0057	0.0095	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Echinococcus multilocularis	twik family of potassium channels	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.018	0.078	0.1235
Schistosoma mansoni	voltage-gated potassium channel KCNQ	0.0264	0.1245	0.1245
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0125	0.0472	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Echinococcus granulosus	small conductance calcium activated potassium	0.1175	0.6319	1
Echinococcus granulosus	Protein Red	0.0119	0.0438	0.0693
Echinococcus granulosus	sodium channel protein	0.0276	0.1314	0.2079
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Giardia lamblia	Hypothetical protein	0.0057	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Onchocerca volvulus		0.0057	0.0095	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0097	0.0314	1
Loa Loa (eye worm)	TWK-7 protein	0.0057	0.0095	0.015
Leishmania major	ion transport protein-like protein	0.0995	0.5314	1
Echinococcus multilocularis	muscleblind protein 1	0.018	0.078	0.1235
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0276	0.1314	0.2335
Schistosoma mansoni	voltage-gated potassium channel	0.0074	0.0188	0.0188
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0264	0.1245	0.1971
Loa Loa (eye worm)	uncoordinated protein 58	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0057	0.0095	0.0566
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0057	0.0095	0.0566
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0057	0.0095	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Schistosoma mansoni	calcium-activated potassium channel	0.1175	0.6319	0.6319
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0057	0.0095	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.0126	0.1414
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0264	0.1245	0.7423
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0438	0.0693
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0276	0.1314	0.2079
Echinococcus granulosus	potassium channel subfamily K 8	0.0057	0.0095	0.015
Brugia malayi	Suppressor of mec and unc defects protein	0.0119	0.0438	0.2609
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.0126	0.1414
Trypanosoma brucei	RNA helicase, putative	0.1837	1	1
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0057	0.0095	0.5
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0057	0.0095	0.015
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0125	0.0472	0.2813
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Echinococcus multilocularis	sodium channel protein	0.0276	0.1314	0.2079
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0264	0.1245	0.1971
Toxoplasma gondii	RED family protein	0.0119	0.0438	1
Brugia malayi	hypothetical protein	0.0057	0.0095	0.0566
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0057	0.0095	0.0566
Echinococcus multilocularis	muscleblind protein	0.018	0.078	0.1235
Onchocerca volvulus		0.0057	0.0095	0.5
Schistosoma mansoni	red protein (ik factor) (cytokine ik)	0.0119	0.0438	0.0438
Echinococcus multilocularis	potassium channel subfamily K 8	0.0057	0.0095	0.015
Echinococcus multilocularis	potassium channel subfamily K 8	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0057	0.0095	0.5
Loa Loa (eye worm)	TWK-28 protein	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0057	0.0095	0.0566
Schistosoma mansoni	hypothetical protein	0.0057	0.0095	0.0095
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0057	0.0095	0.0566
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0057	0.0095	0.0566
Schistosoma mansoni	voltage-gated potassium channel	0.0125	0.0472	0.0472
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.007	0.0166	0.0263
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0342	0.1678	0.2655
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Schistosoma mansoni	voltage-gated potassium channel	0.0074	0.0188	0.0188
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0057	0.0095	0.0566
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Brugia malayi	Muscleblind-like protein	0.018	0.078	0.4649
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Schistosoma mansoni	voltage-gated potassium channel	0.0125	0.0472	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Plasmodium vivax	potassium channel, putative	0.0057	0.0095	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Echinococcus multilocularis	calcium activated potassium channel variant	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Echinococcus multilocularis	potassium voltage gated channel protein	0.0125	0.0472	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Onchocerca volvulus		0.0057	0.0095	0.5
Brugia malayi	hypothetical protein	0.0057	0.0095	0.0566
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Onchocerca volvulus		0.0057	0.0095	0.5
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0342	0.1678	0.1678
Schistosoma mansoni	calcium-activated potassium channel	0.1118	0.6	0.6
Plasmodium falciparum	potassium channel	0.0057	0.0095	1
Echinococcus granulosus	potassium channel subfamily K	0.0057	0.0095	0.015
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.007	0.0166	0.0263
Onchocerca volvulus		0.0057	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.018	0.078	0.1235
Echinococcus granulosus	twik family of potassium channels	0.0057	0.0095	0.015
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0097	0.0314	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.007	0.0166	0.0991
Schistosoma mansoni	calcium-activated potassium channel	0.0057	0.0095	0.0095
Onchocerca volvulus		0.0057	0.0095	0.5
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0342	0.1678	1
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0121	0.0448	0.0709
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0057	0.0095	0.0566
Plasmodium vivax	potassium channel, putative	0.0057	0.0095	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0589	0.3056	0.4837
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0057	0.0095	0.0566
Echinococcus granulosus	twik family of potassium channels	0.0057	0.0095	0.015
Echinococcus granulosus	potassium channel subfamily K 8	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0472	0.0747
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0057	0.0095	0.0566
Echinococcus multilocularis	potassium channel subfamily K	0.0057	0.0095	0.015
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.007	0.0166	0.0263
Mycobacterium ulcerans	ion transport protein	0.0232	0.1069	1
Schistosoma mansoni	calcium-activated potassium channel	0.0057	0.0095	0.0095
Onchocerca volvulus		0.0057	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0057	0.0095	0.015
Schistosoma mansoni	twik family of potassium channels-related	0.0057	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0135	0.0214
Echinococcus granulosus	muscleblind protein	0.018	0.078	0.1235
Plasmodium falciparum	potassium channel	0.0057	0.0095	1
Loa Loa (eye worm)	voltage-gated potassium channel	0.0233	0.1074	0.17
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0342	0.1678	0.2655
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0057	0.0095	0.015
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0057	0.0095	0.0566
Echinococcus multilocularis	twik family of potassium channels	0.0057	0.0095	0.015
Onchocerca volvulus		0.0057	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	hypothetical protein	0.0529	0.272	0.4304
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0095	0.015
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0057	0.0095	0.015

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	26.6795 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 TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1497748
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 864834