TDR Targets

Basic information

Technical information

TDR Targets ID: 1620188
Name: [1-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]py ridin-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)p ropan-2-yl] acetate
MW: 441.546 | Formula: C22H27N5O3S
H donors: 0 H acceptors: 4 LogP: 2.34 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OC(Cn1sc2c(c1=O)c(C)cc(n2)C)CN1CCN(CC1)c1ccccn1
InChi: 1S/C22H27N5O3S/c1-15-12-16(2)24-21-20(15)22(29)27(31-21)14-18(30-17(3)28)13-25-8-10-26(11-9-25)19-6-4-5-7-23-19/h4-7,12,18H,8-11,13-14H2,1-3H3
InChiKey: PEJBOYJTKDNYMR-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

[1-[(4,6-dimethyl-3-oxo-isothiazolo[5,4-b]pyridin-2-yl)methyl]-2-[4-(2-pyridyl)piperazin-1-yl]ethyl] acetate
acetic acid [1-[(4,6-dimethyl-3-oxo-2-isothiazolo[5,4-b]pyridinyl)methyl]-2-[4-(2-pyridyl)-1-piperazinyl]ethyl] ester
acetic acid [1-[(3-keto-4,6-dimethyl-isothiazolo[5,4-b]pyridin-2-yl)methyl]-2-[4-(2-pyridyl)piperazin-1-yl]ethyl] ester
[1-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] ethanoate
NCI60_039602
NSC713917

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	expressed conserved protein	0.0144	0.7539	0.7367
Onchocerca volvulus		0.0041	0.1428	1
Echinococcus granulosus	caspase	0.0106	0.5279	0.4948
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.2406
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.7173	0.6975
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0041	0.1428	0.0827
Echinococcus multilocularis	caspase	0.0106	0.5279	0.4948
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.035	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0098	0.483	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0041	0.1428	0.1852
Loa Loa (eye worm)	hypothetical protein	0.0023	0.035	0.0724
Echinococcus granulosus	sentrin specific protease 8	0.0098	0.483	0.4468
Echinococcus granulosus	expressed conserved protein	0.009	0.4361	0.3966
Schistosoma mansoni	caspase-3 (C14 family)	0.0106	0.5279	0.4948
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0654	0.1355
Echinococcus multilocularis	protein patched	0.0041	0.1431	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1428	0.2956
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0654	0.4584
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.2406
Trichomonas vaginalis	sentrin/sumo-specific protease, senp8, putative	0.0041	0.1428	0.1852
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.035	1
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0041	0.1428	1
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.1117
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0028	0.0654	0.0681
Echinococcus multilocularis	caspase 3	0.0078	0.3591	0.3142
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.4709	0.4339
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0654	0.1355
Loa Loa (eye worm)	Ulp1 protease	0.0041	0.1428	0.2956
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.7173	0.6975
Mycobacterium ulcerans	hypothetical protein	0.0023	0.035	1
Chlamydia trachomatis	deubiquitinase/deneddylase Dub1	0.0041	0.1428	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.1431	0.0831
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0098	0.483	0.4643
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.1117
Onchocerca volvulus	Cell death protein 3 homolog	0.0028	0.0654	0.2828
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.1431	0.0831
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0041	0.1428	0.1852
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.1431	0.0831
Echinococcus multilocularis	expressed conserved protein	0.009	0.4361	0.3966
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0106	0.5279	0.4948
Schistosoma mansoni	hypothetical protein	0.004	0.1342	0.0736
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0098	0.483	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.035	1
Plasmodium falciparum	metacaspase-like protein	0.0028	0.0654	0.4584
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.035	0.5
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0098	0.483	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.1431	0.2963
Schistosoma mansoni	caspase-7 (C14 family)	0.0106	0.5279	0.4948
Loa Loa (eye worm)	hypothetical protein	0.0023	0.035	0.0724
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.4709	0.4517
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.035	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0041	0.1428	0.1852
Schistosoma mansoni	hypothetical protein	0.004	0.1342	0.0736
Echinococcus multilocularis	protein dispatched 1	0.0047	0.1779	0.1203
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.035	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0041	0.1428	0.1852
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0041	0.1428	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.1431	0.186
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0106	0.5279	0.4948
Leishmania major	metacaspase, putative	0.0028	0.0654	0.2828
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0098	0.483	0.4468
Leishmania major	SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative	0.0041	0.1428	1
Brugia malayi	CHE-14 protein	0.0041	0.1431	0.2414
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C48, putative	0.0041	0.1428	0.1852
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.035	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1428	0.2956
Plasmodium vivax	sentrin-specific protease 2, putative	0.0041	0.1428	1
Trypanosoma cruzi	SUMO1/Ulp2, putative	0.0041	0.1428	0.1852
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.035	1
Trichomonas vaginalis	Sentrin-specific protease, putative	0.0098	0.483	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.4709	0.4339
Plasmodium falciparum	sentrin-specific protease 1	0.0041	0.1428	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0041	0.1428	0.1852
Trypanosoma cruzi	hypothetical protein	0.0098	0.483	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.1428	0.1852
Plasmodium vivax	sentrin-specific protease 1, putative	0.0041	0.1428	1
Echinococcus multilocularis	expressed conserved protein	0.0144	0.7539	0.7367
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0041	0.1428	0.1852
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1428	0.2956
Brugia malayi	Cell death protein 3 precursor	0.0028	0.0654	0.0681
Trypanosoma brucei	SUMO1/Ulp2, putative	0.0041	0.1428	1
Echinococcus multilocularis	sentrin specific protease 1	0.0041	0.1428	0.0827
Loa Loa (eye worm)	hypothetical protein	0.0096	0.4709	0.975
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1431	0.2963
Echinococcus multilocularis	sentrin specific protease 8	0.0098	0.483	0.4468
Echinococcus granulosus	sentrin specific protease 1	0.0041	0.1428	0.0827
Loa Loa (eye worm)	Ulp1 protease	0.0098	0.483	1
Echinococcus granulosus	caspase 3	0.0078	0.3591	0.3142
Schistosoma mansoni	hypothetical protein	0.004	0.1342	0.0736
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.1117
Chlamydia trachomatis	deubiquitinase/deneddylase Dub2	0.0041	0.1428	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.035	0.5
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.1117
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0041	0.1428	0.2406
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0041	0.1428	0.0827
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1985	0.4111
Schistosoma mansoni	patched 1	0.0041	0.1431	0.0831
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.4709	0.973
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.035	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0098	0.483	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.035	0.0724
Schistosoma mansoni	hypothetical protein	0.004	0.1342	0.0736
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.035	1
Plasmodium falciparum	metacaspase 1	0.0028	0.0654	0.4584
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.4798	0.4434
Plasmodium vivax	metacaspase 1, putative	0.0028	0.0654	0.4584
Giardia lamblia	Sentrin specific protease, putative	0.0041	0.1428	0.5
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0041	0.1428	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.879	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.836	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.787	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.785	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.774	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.77	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.731	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.724	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.722	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.681	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.316	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (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: CHEMBL1966985

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 1620188