TDR Targets

Basic information

Technical information

TDR Targets ID: 767866
Name: (1S,2S,3aR)-1-acetyl-2-(4-methoxyphenyl)-2,3a -dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicar bonitrile
MW: 369.416 | Formula: C23H19N3O2
H donors: 0 H acceptors: 3 LogP: 3.22 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#CC1(C#N)[C@H](c2ccc(cc2)OC)[C@H](N2[C@@H]1C=Cc1c2cccc1)C(=O)C
InChi: 1S/C23H19N3O2/c1-15(27)22-21(17-7-10-18(28-2)11-8-17)23(13-24,14-25)20-12-9-16-5-3-4-6-19(16)26(20)22/h3-12,20-22H,1-2H3/t20-,21-,22-/m1/s1
InChiKey: WTBFRVSQYZMMHZ-YPAWHYETSA-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

(1S,2S,3aR)-1-ethanoyl-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
A0038/0001583
ZINC01051176
ChemDiv1_024648

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 granulosus	tar DNA binding protein	0.0064	0.2502	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.2502	0.2689
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1325	0.1277
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1325	0.1277
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.1088	0.4346
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0212	0.8762	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2502	1
Schistosoma mansoni	cpg binding protein	0.0029	0.1012	0.4043
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.1088	0.4346
Brugia malayi	Pre-SET motif family protein	0.0031	0.1088	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1325	0.1309
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1325	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1088	0.1031
Onchocerca volvulus		0.0037	0.1325	0.0349
Onchocerca volvulus		0.0037	0.1325	0.0349
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2502	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.1325	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1325	0.1309
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2502	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.2445	0.9771
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1325	0.1309
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.1325	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.1325	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.1325	0.1314
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.1088	0.4036
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.1088	0.4036
Brugia malayi	RNA binding protein	0.0064	0.2502	0.2689
Schistosoma mansoni	cpg binding protein	0.0031	0.1082	0.4325
Toxoplasma gondii	ABC1 family protein	0.0037	0.1325	0.2208
Mycobacterium ulcerans	lipase LipD	0.0037	0.1325	0.5
Brugia malayi	TAR-binding protein	0.0064	0.2502	0.2689
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.1012	0.0943
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.2502	0.2685
Loa Loa (eye worm)	beta-lactamase	0.0037	0.1325	0.1309
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.2502	0.2685
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1325	0.1277
Trichomonas vaginalis	esterase, putative	0.0037	0.1325	0.1277
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1325	0.5296
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1325	0.1277
Loa Loa (eye worm)	RNA binding protein	0.0064	0.2502	0.2685
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1325	0.5
Brugia malayi	CXXC zinc finger family protein	0.0029	0.1012	0.0948
Brugia malayi	beta-lactamase	0.0037	0.1325	0.1314
Brugia malayi	beta-lactamase family protein	0.0037	0.1325	0.1314
Echinococcus multilocularis	cpg binding protein	0.0031	0.1082	0.4014
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.9678	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.2502	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.1325	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1325	0.1309
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.1325	0.1314
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.013	0.0519
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.2165	1
Onchocerca volvulus		0.0037	0.1325	0.0349
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.1325	0.5039
Mycobacterium ulcerans	beta-lactamase	0.0037	0.1325	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0242	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.1325	0.5039
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0205	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1325	0.1309
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.1325	0.1309
Onchocerca volvulus		0.0031	0.1088	0.0084
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.1325	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2502	1
Mycobacterium ulcerans	hypothetical protein	0.0037	0.1325	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.1088	0.4346
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.1013	0.3723
Echinococcus granulosus	cpg binding protein	0.0031	0.1082	0.4014
Schistosoma mansoni	cpg binding protein	0.0031	0.1082	0.4325
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1325	0.1277
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.1325	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0205	0.0318
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.1088	0.4346
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1325	0.5296
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.1088	0.4036
Brugia malayi	Pre-SET motif family protein	0.0212	0.8762	1
Leishmania major	hypothetical protein, conserved	0.0037	0.1325	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2502	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1325	0.1309

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 767866