TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.842 | Formula: C21H20ClNO2
H donors: 1 H acceptors: 1 LogP: 6.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)NC(=O)C(C(C)C)Oc1cccc2c1cccc2
InChi: 1S/C21H20ClNO2/c1-14(2)20(21(24)23-17-12-10-16(22)11-13-17)25-19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20H,1-2H3,(H,23,24)
InChiKey: QZKIXDSVUHUHBH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bacillus anthracis	Inosine-5'-monophosphate dehydrogenase	Starlite/ChEMBL	References
Cryptosporidium parvum	inosine-5-monophosphate dehydrogenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania infantum	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Plasmodium berghei	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma brucei gambiense	inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania donovani	inosine-5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania infantum	guanosine monophosphate reductase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Cryptosporidium parvum	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	Get druggable targets OG5_126887	All targets in OG5_126887
Candida albicans	guanosine nucleotide biosynthesis	Get druggable targets OG5_126887	All targets in OG5_126887
Candida albicans	N terminus of Inosine-5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma brucei	GMP reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Candida albicans	N terminus of Inosine-5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma congolense	GMP reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Loa Loa (eye worm)	IMP dehydrogenase 1	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	Get druggable targets OG5_126887	All targets in OG5_126887
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Plasmodium knowlesi	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Babesia bovis	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania braziliensis	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma cruzi	GMP reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania mexicana	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Toxoplasma gondii	IMP dehydrogenas	Get druggable targets OG5_126887	All targets in OG5_126887
Theileria parva	Inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Candida albicans	guanosine nucleotide biosynthesis	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania major	guanosine monophosphate reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Neospora caninum	hypothetical protein	Get druggable targets OG5_126887	All targets in OG5_126887
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma cruzi	GMP reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania mexicana	guanosine monophosphate reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Trypanosoma brucei gambiense	inosine-5-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Schistosoma japonicum	ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative	Get druggable targets OG5_126887	All targets in OG5_126887
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Plasmodium yoelii	inosine-5'-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania braziliensis	guanosine monophosphate reductase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania donovani	GMP reductase	Get druggable targets OG5_126887	All targets in OG5_126887
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Leishmania major	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	Get druggable targets OG5_126887	All targets in OG5_126887
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887
Cryptosporidium hominis	inosine-5-monophosphate dehydrogenase	Get druggable targets OG5_126887	All targets in OG5_126887

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	tRNA pseudouridine synthase-like 1 homolog	Inosine-5'-monophosphate dehydrogenase	487 aa	484 aa	40.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	RNA binding protein	0.0069	0.1512	0.2504
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0387	0.0641
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0387	0.0641
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.1327	0.2198
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0098	0.2348	0.3888
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0025	0.0276	0.5
Trypanosoma cruzi	GMP reductase	0.0228	0.6038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.2124	0.3517
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0058	0.1208	0.2
Brugia malayi	intermediate filament protein	0.0029	0.0387	0.0641
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0968	0.1602
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0098	0.2348	0.3888
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0104	0.2507	0.3872
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0228	0.6038	1
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0228	0.6038	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0968	0.1602
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.1082	0.123
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0968	0.0604
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.1512	0.2504
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.1327	0.0978
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0228	0.6038	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.1327	0.1824
Echinococcus multilocularis	tumor protein p63	0.0368	1	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0091	0.2124	0.3517
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.1327	0.0978
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0968	0.1027
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.1512	0.2504
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0387	0.0641
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.1512	0.2504
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0104	0.2507	0.3872
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0223	0.5878	0.9723
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0223	0.5878	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0968	0.0604
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0228	0.6038	0.5
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0223	0.5878	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.1512	0.199
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0968	0.1027
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0228	0.6038	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.1512	0.117
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0228	0.6038	1
Loa Loa (eye worm)	GMP reductase	0.0098	0.2348	0.3888
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0025	0.0276	0.5
Leishmania major	guanosine monophosphate reductase	0.0228	0.6038	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0228	0.6038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0372	0.0616
Brugia malayi	RNA binding protein	0.0069	0.1512	0.2504
Entamoeba histolytica	hypothetical protein	0.0025	0.0276	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.1512	0.199
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0091	0.2124	0.1807
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.1512	0.199
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0968	0.0604
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0062	0.1327	0.1824
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.1512	0.199
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0228	0.6038	1
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0228	0.6038	1
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0124	0.3084	0.4873
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0062	0.1327	0.1824
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0228	0.6038	0.5878
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0228	0.6038	1
Echinococcus granulosus	tar DNA binding protein	0.0069	0.1512	0.117
Trypanosoma brucei	GMP reductase	0.0228	0.6038	1
Onchocerca volvulus	Putative GMP reductase	0.0098	0.2348	1
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0228	0.6038	1
Toxoplasma gondii	IMP dehydrogenas	0.0228	0.6038	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.1327	0.1824
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1082	0.1793
Trypanosoma cruzi	GMP reductase	0.0228	0.6038	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0968	0.0604
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0968	0.1027
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0062	0.1327	0.1663
Brugia malayi	GMP reductase	0.0098	0.2348	0.3888
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0124	0.3084	0.4873
Echinococcus granulosus	L aminoadipate semialdehyde	0.0091	0.2124	0.1807
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0228	0.6038	1
Brugia malayi	TAR-binding protein	0.0069	0.1512	0.2504
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0387	0.0641
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0091	0.2124	0.3073
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0228	0.6038	0.5878
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.1512	0.199
Onchocerca volvulus		0.0054	0.1082	0.3546
Onchocerca volvulus		0.0091	0.2124	0.8858

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 120 nM	Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry	ChEMBL.	25147601
IC50 (binding)	= 700 nM	Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry	ChEMBL.	25147601
IC50 (binding)	= 0.71 uM	Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin	ChEMBL.	19624136
IC50 (binding)	= 0.83 uM	Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin	ChEMBL.	19624136
Inhibition (binding)	< 10 %	Inhibition of human recombinant IMPDH2 expressed in Escherichia coli guaB assessed as NADH production at 5 uM by fluorescence assay	ChEMBL.	19624136

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: CHEMBL557281

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1054388