TDR Targets

Basic information

Technical information

TDR Targets ID: 442179
Name: N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-( 1H-imidazol-2-yl)ethyl]-methylamino]methyl]-3 ,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carb oxamide
MW: 500.013 | Formula: C24H26ClN5O3S
H donors: 3 H acceptors: 4 LogP: 3.13 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN(CC(c1ncc[nH]1)O)Cc1sc2c(c1C)n(C)cc(c2=O)C(=O)NCc1ccc(cc1)Cl
InChi: 1S/C24H26ClN5O3S/c1-14-19(13-29(2)12-18(31)23-26-8-9-27-23)34-22-20(14)30(3)11-17(21(22)32)24(33)28-10-15-4-6-16(25)7-5-15/h4-9,11,18,31H,10,12-13H2,1-3H3,(H,26,27)(H,28,33)
InChiKey: NNSBITUOICJJCW-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-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methyl-amino]methyl]-3,4-dimethyl-7-oxo-thieno[3,2-b]pyridine-6-carboxamide
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxo-6-thieno[3,2-b]pyridinecarboxamide
N-(4-chlorobenzyl)-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methyl-amino]methyl]-7-keto-3,4-dimethyl-thieno[3,2-b]pyridine-6-carboxamide
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxothieno[5,4-e]pyridine-6-carboxamide
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methyl-amino]methyl]-3,4-dimethyl-7-oxo-thieno[5,4-e]pyridine-6-carboxamide
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxo-6-thieno[5,4-e]pyridinecarboxamide
N-(4-chlorobenzyl)-2-[[[2-hydroxy-2-(1H-imidazol-2-yl)ethyl]-methyl-amino]methyl]-7-keto-3,4-dimethyl-thieno[5,4-e]pyridine-6-carboxamide

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
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0086	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0079	0.0084
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0086	0.0691
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0079	0.0629
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0061	0.0486
Echinococcus granulosus	cytochrome P450 2K1	0.0021	0.0026	0.0021
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.005	0.0401
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.006	0.0063
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0086	0.0719
Brugia malayi	Cytochrome P450 family protein	0.0021	0.0026	0.0209
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0061	0.0486
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0005	0.0043
Onchocerca volvulus		0.023	0.0877	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.006	0.0055
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.006	0.0063
Echinococcus granulosus	lamin dm0	0.0027	0.005	0.0045
Brugia malayi	hypothetical protein	0.0035	0.0084	0.0674
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0084	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0005	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0086	0.0691
Loa Loa (eye worm)	hypothetical protein	0.0027	0.005	0.0401
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0086	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.006	0.0063
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0056	0.005
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0142	0.1135
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.006	0.0277
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.0863	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0086	0.0719
Trichomonas vaginalis	set domain proteins, putative	0.023	0.0877	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0005	0.0043
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0086	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.006	0.048
Leishmania major	hypothetical protein, conserved	0.0035	0.0086	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0086	0.0719
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0086	1
Trypanosoma brucei	cytochrome P450, putative	0.0029	0.0061	0.5749
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0321	0.1249	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.005	0.0401
Echinococcus multilocularis	kinesin family 1	0.2474	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0086	0.0081
Brugia malayi	intermediate filament protein	0.0027	0.005	0.0401
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0005	0.0043
Brugia malayi	beta-lactamase family protein	0.0035	0.0086	0.0691
Loa Loa (eye worm)	hypothetical protein	0.0029	0.006	0.048
Loa Loa (eye worm)	cytochrome P450 family protein	0.0076	0.0252	0.2022
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0086	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0086	0.0719
Brugia malayi	Cytochrome P450 family protein	0.0076	0.0252	0.2022
Leishmania major	cytochrome p450-like protein	0.0029	0.0061	0.5749
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0086	0.0719
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0086	0.0719
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0086	0.0719
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0086	0.0719
Schistosoma mansoni	hypothetical protein	0.0021	0.0026	0.0024
Schistosoma mansoni	hypothetical protein	0.0167	0.062	0.0708
Schistosoma mansoni	cytochrome P450	0.0021	0.0026	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0086	0.0691
Schistosoma mansoni	lamin	0.0027	0.005	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0086	0.0691
Plasmodium falciparum	kinesin-5	0.0321	0.1249	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0086	0.0719
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0142	0.1135
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0084	0.0079
Plasmodium vivax	kinesin-5	0.0321	0.1249	1
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0061	0.0486
Echinococcus granulosus	intermediate filament protein	0.0027	0.005	0.0045
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.006	0.0055
Schistosoma mansoni	hypothetical protein	0.0167	0.062	0.0708
Mycobacterium ulcerans	lipase LipD	0.0035	0.0086	1
Echinococcus multilocularis	geminin	0.0167	0.062	0.0615
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0.0061	0.5749
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0086	0.0093
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0086	0.0691
Loa Loa (eye worm)	CYP4Cod1	0.0029	0.0061	0.0486
Echinococcus granulosus	lamin	0.0027	0.005	0.0045
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0029	0.0061	0.5749
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0086	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0086	0.0691
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0086	1
Brugia malayi	cytochrome P450	0.0021	0.0026	0.0209
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0084	0.0091
Toxoplasma gondii	kinesin motor domain-containing protein	0.0321	0.1249	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.005	0.0401
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0142	0.1135
Echinococcus multilocularis	lamin	0.0027	0.005	0.0045
Echinococcus granulosus	geminin	0.0167	0.062	0.0615
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0086	0.0691
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0086	0.0093
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.006	0.0063
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.0763	0.6112
Schistosoma mansoni	kinesin eg-5	0.0321	0.1249	0.1431
Schistosoma mansoni	intermediate filament proteins	0.0027	0.005	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0048	0.0385
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0086	1
Echinococcus multilocularis		0.0021	0.0026	0.0021
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0086	0.0719
Echinococcus multilocularis	lamin dm0	0.0027	0.005	0.0045
Brugia malayi	Pre-SET motif family protein	0.0202	0.0763	0.6112
Entamoeba histolytica	kinesin, putative	0.0321	0.1249	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0086	1
Schistosoma mansoni	hypothetical protein	0.2152	0.8693	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0086	0.0691
Giardia lamblia	Kinesin-5	0.0321	0.1249	0.5
Loa Loa (eye worm)	cytochrome P450	0.0021	0.0026	0.0209
Toxoplasma gondii	ABC1 family protein	0.0035	0.0086	0.0492
Onchocerca volvulus		0.0029	0.006	0.0119
Onchocerca volvulus		0.0035	0.0086	0.0437
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0086	0.0221
Brugia malayi	beta-lactamase	0.0035	0.0086	0.0691
Schistosoma mansoni	lamin	0.0027	0.005	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0086	0.0691
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0079	0.0629
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.006	0.0055
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0142	0.1135
Onchocerca volvulus		0.0035	0.0086	0.0437
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0787	0.3141	0.3138
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0.0061	0.5749
Brugia malayi	Kinesin motor domain containing protein	0.0321	0.1249	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0086	0.0691
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0061	0.0486
Onchocerca volvulus		0.0035	0.0086	0.0437
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0086	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0084	0.0091
Echinococcus multilocularis	musashi	0.0027	0.005	0.0045

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.25 uM	Inhibition of human cytomegalovirus DNA polymerase	ChEMBL.	17513108
IC50 (functional)	= 0.45 uM	Antiviral activity against HCMV in human foreskin fibroblast assessed as inhibition of virus plaque formation	ChEMBL.	17513108
Solubility	= 2.6 ug ml-1	Solubility in aqueous solution	ChEMBL.	17513108

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: CHEMBL232361
PubChem: 10195919

Bibliographic References

1 literature reference was 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 442179