TDR Targets

Basic information

Technical information

TDR Targets ID: 1431368
Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N -(3-morpholin-4-ylpropyl)benzamide
MW: 443.559 | Formula: C23H29N3O4S
H donors: 1 H acceptors: 3 LogP: 1.9 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)NCCCN1CCOCC1
InChi: 1S/C23H29N3O4S/c27-23(24-10-4-11-25-13-15-30-16-14-25)20-7-3-8-22(17-20)31(28,29)26-12-9-19-5-1-2-6-21(19)18-26/h1-3,5-8,17H,4,9-16,18H2,(H,24,27)
InChiKey: ZUOSMWCTCNIHJA-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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholinopropyl)benzamide
MLS001002940
SMR000372577
T0519-4069

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
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
Echinococcus granulosus	ring and YY1 binding protein	0.0127	0.1385	0.1385
Trypanosoma cruzi	hypothetical protein, conserved	0.0127	0.1385	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.2467	0.5388
Brugia malayi	Bromodomain containing protein	0.0091	0.0881	0.1853
Onchocerca volvulus		0.0127	0.1385	0.2299
Echinococcus granulosus	Zinc finger RanBP2 type	0.0127	0.1385	0.1385
Leishmania major	hypothetical protein, conserved	0.0127	0.1385	0.5
Echinococcus granulosus	geminin	0.0205	0.2467	0.2467
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0127	0.1385	0.2299
Loa Loa (eye worm)	brahma associated protein	0.0356	0.4579	1
Onchocerca volvulus		0.0109	0.1141	0.171
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0194	0.0339
Schistosoma mansoni	hypothetical protein	0.0058	0.0431	0.0942
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0431	0.0942
Brugia malayi	hypothetical protein	0.0286	0.3592	0.7827
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0266	0.0164
Schistosoma mansoni	hypothetical protein	0.0127	0.1385	0.3025
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1385	0.2716
Leishmania major	hypothetical protein, conserved	0.0127	0.1385	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1141	0.2159
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0127	0.1385	0.1385
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0127	0.1385	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0127	0.1385	0.2963
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1385	0.2716
Schistosoma mansoni	hypothetical protein	0.0205	0.2467	0.5388
Echinococcus granulosus	zinc finger protein Ran binding	0.0127	0.1385	0.1385
Schistosoma mansoni	hypothetical protein	0.0356	0.4579	1
Echinococcus multilocularis	tumor protein p63	0.0746	1	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0809	0.1403
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0684	0.1494
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0459	0.0923
Echinococcus multilocularis	geminin	0.0205	0.2467	0.2467
Onchocerca volvulus		0.0356	0.4579	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0127	0.1385	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0431	0.0863
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0127	0.1385	0.2963
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0127	0.1385	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0338	0.0328
Leishmania major	hypothetical protein, conserved	0.0127	0.1385	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0356	0.4579	0.4579
Brugia malayi	Bromodomain containing protein	0.0046	0.0265	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1385	0.2716
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0225	0.0225
Echinococcus multilocularis	SWI:SNF matrix associated	0.0356	0.4579	0.4579
Trichomonas vaginalis	conserved hypothetical protein	0.0356	0.4579	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.0356	0.4579	0.4579
Schistosoma mansoni	brg-1 associated factor	0.0356	0.4579	1
Onchocerca volvulus		0.0127	0.1385	0.2299
Schistosoma mansoni	cellular tumor antigen P53	0.0109	0.1141	0.2491
Trypanosoma cruzi	WLM domain containing protein, putative	0.0127	0.1385	0.5
Brugia malayi	brahma associated protein 60 kDa	0.0356	0.4579	1
Schistosoma mansoni	fusion	0.0127	0.1385	0.3025
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0225	0.0225
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0127	0.1385	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0356	0.4579	0.5
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0356	0.4579	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0127	0.1385	0.5
Leishmania major	hypothetical protein, conserved	0.0127	0.1385	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0127	0.1385	0.2963
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1385	0.2716
Trypanosoma brucei	hypothetical protein, conserved	0.0127	0.1385	0.5
Schistosoma mansoni	hypothetical protein	0.0356	0.4579	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0356	0.4579	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.3592	0.3592
Schistosoma mansoni	RNA binding protein	0.0127	0.1385	0.3025
Schistosoma mansoni	TRABID protein (C64 family)	0.0127	0.1385	0.3025
Echinococcus multilocularis	zinc finger protein Ran binding	0.0127	0.1385	0.1385
Leishmania major	hypothetical protein, conserved	0.0127	0.1385	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0127	0.1385	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.3592	0.3592
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0356	0.4579	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1385	0.2716
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0356	0.4579	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0127	0.1385	0.5
Chlamydia trachomatis	SWIB complex protein	0.0356	0.4579	0.5
Chlamydia trachomatis	DNA topoisomerase I	0.0356	0.4579	0.5
Brugia malayi	SWIB/MDM2 domain containing protein	0.0356	0.4579	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0356	0.4579	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0356	0.4579	0.4579
Trypanosoma cruzi	hypothetical protein, conserved	0.0127	0.1385	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0624	0.0624
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0356	0.4579	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0459	0.0923
Trypanosoma cruzi	hypothetical protein, conserved	0.0127	0.1385	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0127	0.1385	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0127	0.1385	0.5
Brugia malayi	YY1-associated factor 2	0.0127	0.1385	0.2963
Brugia malayi	brahma associated protein 60 kDa	0.0356	0.4579	1
Schistosoma mansoni	zinc finger protein	0.0127	0.1385	0.3025
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0624	0.0624
Echinococcus multilocularis	ring and YY1 binding protein	0.0127	0.1385	0.1385
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0356	0.4579	0.4579
Loa Loa (eye worm)	hypothetical protein	0.006	0.0459	0.0604
Schistosoma mansoni	hypothetical protein	0.0356	0.4579	1
Onchocerca volvulus		0.0127	0.1385	0.2299
Schistosoma mansoni	hypothetical protein	0.0041	0.0194	0.0423
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0127	0.1385	0.2963
Onchocerca volvulus		0.0127	0.1385	0.2299
Loa Loa (eye worm)	hypothetical protein	0.0286	0.3592	0.775
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0356	0.4579	0.4579
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0459	0.0604
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0127	0.1385	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0305	0.0255
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0127	0.1385	0.1385

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.3109 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 39.8107 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 Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	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: CHEMBL1575219

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 1431368