TDR Targets

Basic information

Technical information

TDR Targets ID: 1333742
Name: N-(4-acetylphenyl)-2-cyclohexyl-3-oxo-1H-pyrr olo[3,4-b]quinoline-9-carboxamide
MW: 427.495 | Formula: C26H25N3O3
H donors: 1 H acceptors: 4 LogP: 3.88 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c2CN(C(=O)c2nc2c1cccc2)C1CCCCC1)Nc1ccc(cc1)C(=O)C
InChi: 1S/C26H25N3O3/c1-16(30)17-11-13-18(14-12-17)27-25(31)23-20-9-5-6-10-22(20)28-24-21(23)15-29(26(24)32)19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15H2,1H3,(H,27,31)
InChiKey: XHARCDPOBZWXKY-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

N-(4-acetylphenyl)-2-cyclohexyl-3-keto-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
2-cyclohexyl-N-(4-ethanoylphenyl)-3-oxo-1H-pyrrolo[3,4-b]quinoline-9-carboxamide
G211-0196
NCGC00129325-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	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)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723

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	cyclins	0.002	0.1443	0.1267
Echinococcus multilocularis	cyclins	0.002	0.1443	0.1267
Trypanosoma cruzi	cdc2-related kinase 1	0.0048	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0048	1	1
Echinococcus granulosus	cyclins	0.002	0.1443	0.1267
Echinococcus multilocularis	cyclin b3	0.002	0.1443	0.1267
Schistosoma mansoni	serine/threonine protein kinase	0.0048	1	1
Echinococcus multilocularis	cyclins	0.002	0.1443	0.1267
Echinococcus multilocularis	cyclins	0.002	0.1443	0.1267
Schistosoma mansoni	lamin	0.0033	0.5282	0.4486
Echinococcus multilocularis	cyclin B3 1	0.002	0.1443	0.1267
Trichomonas vaginalis	cyclins, putative	0.0048	0.9808	0.9776
Echinococcus multilocularis	cyclin dependent kinase 1	0.0048	1	1
Giardia lamblia	Kinase, CMGC CDK	0.0048	1	1
Brugia malayi	Protein kinase domain containing protein	0.0048	1	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0048	0.9808	0.9776
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0048	1	1
Trichomonas vaginalis	cyclin B, putative	0.0048	0.9808	0.9776
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.002	0.1443	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0032	0.5102	0.5091
Schistosoma mansoni	cyclin B	0.0048	0.9808	0.9776
Loa Loa (eye worm)	hypothetical protein	0.0028	0.3828	0.3815
Entamoeba histolytica	cell division protein kinase 2, putative	0.0048	1	1
Echinococcus granulosus	cyclin dependent kinase 1	0.0048	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.5282	0.4914
Echinococcus granulosus	lamin	0.0033	0.5282	0.5185
Brugia malayi	intermediate filament protein	0.0033	0.5282	0.4914
Plasmodium falciparum	protein kinase 5	0.0048	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0048	1	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0048	1	1
Trypanosoma brucei	cdc2-related kinase 3	0.0048	1	1
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.002	0.1443	0.1267
Schistosoma mansoni	intermediate filament proteins	0.0033	0.5282	0.4486
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.5282	0.5271
Trichomonas vaginalis	CMGC family protein kinase	0.0048	1	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0048	0.9808	0.9793
Trypanosoma cruzi	cdc2-related kinase 3	0.0048	1	1
Echinococcus granulosus	cyclin B3 1	0.002	0.1443	0.1267
Trichomonas vaginalis	cyclin B, putative	0.0048	0.9808	0.9776
Echinococcus granulosus	cyclins	0.002	0.1443	0.1267
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.5282	0.5271
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0723	0.0703
Trichomonas vaginalis	CMGC family protein kinase	0.0048	1	1
Echinococcus granulosus	cyclin B	0.0048	0.9808	0.9804
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0048	1	1
Echinococcus granulosus	cyclins	0.002	0.1443	0.1267
Trypanosoma cruzi	cdc2-related kinase 3	0.0048	1	1
Echinococcus multilocularis	musashi	0.0033	0.5282	0.5185
Echinococcus multilocularis	cyclins	0.002	0.1443	0.1267
Trichomonas vaginalis	cyclin A, putative	0.0048	0.9808	0.9776
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.5282	0.5271
Trichomonas vaginalis	cyclin B, putative	0.0048	0.9808	0.9776
Echinococcus multilocularis	cyclin B	0.0048	0.9808	0.9804
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0048	1	1
Echinococcus granulosus	cyclin dependent kinase 5	0.0048	1	1
Echinococcus multilocularis	lamin dm0	0.0033	0.5282	0.5185
Echinococcus multilocularis	cyclin dependent kinase 5	0.0048	1	1
Echinococcus multilocularis	cyclins	0.002	0.1443	0.1267
Plasmodium vivax	protein kinase Crk2	0.0048	1	0.5
Echinococcus granulosus	cyclin dependent kinase	0.0048	1	1
Giardia lamblia	Kinase, CMGC CDK	0.0048	1	1
Trichomonas vaginalis	cyclins, putative	0.0048	0.9808	0.9776
Schistosoma mansoni	lamin	0.0033	0.5282	0.4486
Loa Loa (eye worm)	cyclin domain-containing protein	0.002	0.1443	0.1424
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0048	0.9808	0.9793
Entamoeba histolytica	cyclin, putative	0.0048	0.9808	0.9776
Schistosoma mansoni	serine/threonine protein kinase	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.9808	0.9807
Trichomonas vaginalis	cyclins, putative	0.0048	0.9808	0.9776
Trichomonas vaginalis	cyclin B, putative	0.0048	0.9808	0.9776
Echinococcus multilocularis	cyclin dependent kinase 1	0.0048	1	1
Echinococcus multilocularis	lamin	0.0033	0.5282	0.5185
Trichomonas vaginalis	cyclins, putative	0.0033	0.5271	0.4474
Echinococcus granulosus	cyclins	0.002	0.1443	0.1267
Echinococcus granulosus	cyclin b3	0.002	0.1443	0.1267
Echinococcus multilocularis	cyclin dependent kinase	0.0048	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0048	1	1
Echinococcus granulosus	lamin dm0	0.0033	0.5282	0.5185
Echinococcus granulosus	intermediate filament protein	0.0033	0.5282	0.5185
Trichomonas vaginalis	CMGC family protein kinase	0.0048	1	1
Echinococcus multilocularis	cyclins	0.002	0.1443	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0048	0.9808	0.9807
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0202	0.018
Trichomonas vaginalis	cyclins, putative	0.0048	0.9808	0.9776
Brugia malayi	Cyclin, N-terminal domain containing protein	0.002	0.1443	0.0776
Trypanosoma brucei	cdc2-related kinase 1	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.9845	0.9844
Echinococcus granulosus	cyclins	0.002	0.1443	0.1267
Trypanosoma cruzi	cdc2-related kinase 1	0.0048	1	1
Onchocerca volvulus		0.0048	0.9808	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0126 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.3548 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (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: CHEMBL1436870

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1333742