TDR Targets

Basic information

Technical information

TDR Targets ID: 829870
Name: 3-[1-(4-chlorophenyl)-6,7-dimethoxy-3-oxo-1,4 -dihydroisoquinolin-2-yl]benzonitrile
MW: 418.872 | Formula: C24H19ClN2O3
H donors: 0 H acceptors: 2 LogP: 4.43 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)N1C(=O)Cc2c(C1c1ccc(cc1)Cl)cc(c(c2)OC)OC
InChi: 1S/C24H19ClN2O3/c1-29-21-11-17-12-23(28)27(19-5-3-4-15(10-19)14-26)24(20(17)13-22(21)30-2)16-6-8-18(25)9-7-16/h3-11,13,24H,12H2,1-2H3
InChiKey: SMMDUJUWDHLFAA-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

3-[1-(4-chlorophenyl)-3-keto-6,7-dimethoxy-1,4-dihydroisoquinolin-2-yl]benzonitrile
D145-0148
NCGC00116294-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	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
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.4236	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Echinococcus granulosus	tar DNA binding protein	0.0067	0.4236	1
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.1885	0.1885
Echinococcus multilocularis	pyruvate kinase	0.0035	0.1885	0.4449
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0035	0.1885	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4236	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.1885	0.5
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.1885	0.5
Leishmania major	pyruvate kinase	0.0035	0.1885	0.5
Loa Loa (eye worm)	pyruvate kinase-PB	0.0025	0.1093	0.1093
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4236	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4236	1
Schistosoma mansoni	pyruvate kinase	0.0035	0.1885	0.4449
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1093	0.1093
Trypanosoma brucei	pyruvate kinase 1, putative	0.0035	0.1885	0.5
Echinococcus multilocularis	pyruvate kinase	0.0028	0.1333	0.3148
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.1885	1
Giardia lamblia	Pyruvate kinase	0.0035	0.1885	1
Echinococcus granulosus	pyruvate kinase	0.0035	0.1885	0.4449
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1885	0.1885
Echinococcus granulosus	pyruvate kinase	0.0035	0.1885	0.4449
Chlamydia trachomatis	pyruvate kinase	0.0035	0.1885	0.5
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0035	0.1885	0.5
Schistosoma mansoni	pyruvate kinase	0.0035	0.1885	0.4449
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.1885	0.5
Schistosoma mansoni	pyruvate kinase	0.0018	0.0611	0.1443
Entamoeba histolytica	pyruvate kinase, putative	0.0025	0.1093	0.5
Echinococcus multilocularis	pyruvate kinase	0.0035	0.1885	0.4449
Leishmania major	pyruvate kinase	0.0035	0.1885	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.4236	0.4236
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4236	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.1885	0.5
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0011	0.006	0.006
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.4236	0.4236
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4236	1
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0611	0.1443
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.1885	0.5
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.1885	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.1885	0.1885
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0611	0.1443
Brugia malayi	RNA binding protein	0.0067	0.4236	0.4236
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.1885	0.1885
Echinococcus granulosus	pyruvate kinase	0.0018	0.0611	0.1443
Echinococcus granulosus	pyruvate kinase	0.0018	0.0611	0.1443
Brugia malayi	TAR-binding protein	0.0067	0.4236	0.4236
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0611	0.1443
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.1885	0.5
Plasmodium falciparum	pyruvate kinase	0.0035	0.1885	1
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.4236	0.4236
Mycobacterium ulcerans	pyruvate kinase	0.0035	0.1885	0.5
Trypanosoma brucei	pyruvate kinase 1	0.0035	0.1885	0.5
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0035	0.1885	0.1885
Loa Loa (eye worm)	RNA binding protein	0.0067	0.4236	0.4236
Echinococcus granulosus	pyruvate kinase	0.0018	0.0611	0.1443
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0035	0.1885	0.1885
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.1885	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 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)	8.9125 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1534007
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 829870