TDR Targets

Basic information

Technical information

TDR Targets ID: 1511389
Name: 9-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[( 1R)-1-methylaminopropyl]pyrrolidin-1-yl]-[1,2 ]thiazolo[5,4-b]quinoline-3,4-dione
MW: 446.538 | Formula: C22H27FN4O3S
H donors: 2 H acceptors: 2 LogP: 3.14 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]([C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c1c(c2=O)c(=O)[nH]s1)NC
InChi: 1S/C22H27FN4O3S/c1-4-15(24-2)11-7-8-26(10-11)18-14(23)9-13-17(20(18)30-3)27(12-5-6-12)22-16(19(13)28)21(29)25-31-22/h9,11-12,15,24H,4-8,10H2,1-3H3,(H,25,29)/t11-,15-/m1/s1
InChiKey: BIFUBTLJPKQHCM-IAQYHMDHSA-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

9-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-methylaminopropyl]pyrrolidin-1-yl]isothiazolo[5,4-b]quinoline-3,4-dione
9-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-methylaminopropyl]-1-pyrrolidinyl]isothiazolo[5,4-b]quinoline-3,4-dione
9-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-methylaminopropyl]pyrrolidin-1-yl]isothiazolo[5,4-b]quinoline-3,4-quinone

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 multilocularis	L aminoadipate semialdehyde	0.0083	0.2652	0.3817
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0406	0.0406
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.3193	1
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0913	0.0913
Onchocerca volvulus		0.0094	0.3182	0.3084
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0406	0.0451
Trypanosoma brucei	trypanothione reductase	0.0047	0.0938	0.1909
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0398	0.0439
Brugia malayi	glutathione reductase	0.0047	0.0938	0.0978
Echinococcus granulosus	geminin	0.017	0.6777	1
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.3193	0.4628
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0545	0.0409
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0061	0.1605	0.192
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0406	0.003
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1581	0.2211
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.0938	0.1909
Echinococcus granulosus	lysosomal alpha glucosidase	0.0163	0.6465	0.9536
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.3193	1
Echinococcus granulosus	chromobox protein 1	0.007	0.2008	0.2908
Giardia lamblia	Kinase, PLK	0.0095	0.3193	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0406	0.0406
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.012	0.4409	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0108	0.3834	0.8342
Brugia malayi	chromobox protein homolog 3	0.0039	0.0545	0.0516
Schistosoma mansoni	kinase	0.0048	0.0973	0.1301
Schistosoma mansoni	chromobox protein	0.007	0.2008	0.2852
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0938	0.0978
Echinococcus granulosus	L aminoadipate semialdehyde	0.0083	0.2652	0.3866
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2652	0.2989
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.1581	0.2211
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.6465	0.9532
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.3193	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0041	0.065	0.0817
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.1605	0.2308
Schistosoma mansoni	chromobox protein	0.007	0.2008	0.2852
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0061	0.1605	0.2248
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.3193	0.4628
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0398	0.0513
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0108	0.3834	0.8342
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.1605	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0055	0.1317	0.188
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0061	0.1605	0.176
Schistosoma mansoni	hypothetical protein	0.017	0.6777	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0163	0.6465	0.7465
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.012	0.4409	1
Echinococcus granulosus	chromobox protein 1	0.007	0.2008	0.2908
Schistosoma mansoni	hypothetical protein	0.0036	0.0398	0.0439
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.3193	0.3624
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0545	0.0545
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.1581	0.185
Onchocerca volvulus		0.0041	0.065	0.0516
Trichomonas vaginalis	chromobox protein, putative	0.007	0.2008	0.2008
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0406	0.003
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0938	0.5647
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.3193	0.3095
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0083	0.2652	0.3817
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0938	0.0978
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0061	0.1605	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0545	0.0516
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.3193	0.467
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0406	0.0526
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.0938	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0043
Brugia malayi	Heterochromatin protein 1	0.007	0.2008	0.2234
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0406	0.0353
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0108	0.3834	0.8342
Plasmodium vivax	glutathione reductase, putative	0.0047	0.0938	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.3193	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0163	0.6465	0.7465
Mycobacterium tuberculosis	Probable oxidoreductase	0.012	0.4409	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0105	0.0078
Plasmodium falciparum	glutathione reductase	0.0047	0.0938	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.1581	0.4213
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0036	0.0406	0.0406
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.2008	0.2234
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0406	0.0353
Echinococcus multilocularis	geminin	0.017	0.6777	1
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0913	0.0913
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0687	0.0687
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0036	0.0406	0.0406
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.8626	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0108	0.3834	0.8342
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0545	0.0545
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0687	0.0553
Leishmania major	trypanothione reductase	0.0047	0.0938	0.1909
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0406	0.2041
Brugia malayi	Pre-SET motif family protein	0.0208	0.8626	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0061	0.1605	0.4301
Brugia malayi	Thioredoxin reductase	0.0047	0.0938	0.0978
Mycobacterium tuberculosis	Probable dehydrogenase	0.0108	0.3834	0.8342
Trypanosoma brucei	polo-like protein kinase	0.0095	0.3193	1
Brugia malayi	hypothetical protein	0.0036	0.0398	0.0344
Schistosoma mansoni	alpha-glucosidase	0.014	0.5381	0.7907
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Trichomonas vaginalis	chromobox protein, putative	0.007	0.2008	0.2008
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.6465	0.9532
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.012	0.4409	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.1581	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1581	0.2211
Schistosoma mansoni	alpha glucosidase	0.0036	0.0406	0.0451
Plasmodium falciparum	thioredoxin reductase	0.0047	0.0938	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0398	0.0439
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0083	0.2652	0.2989
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0061	0.1605	0.2248
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0406	0.0406
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0055	0.1317	0.1816
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0938	0.1249
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0406	0.0406
Mycobacterium tuberculosis	Probable reductase	0.0108	0.3834	0.8342
Schistosoma mansoni	lipoxygenase	0.0055	0.1317	0.1816
Echinococcus multilocularis	chromobox protein 1	0.007	0.2008	0.2852
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.3193	0.3193
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0687	0.0687
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0054	0.1236	0.1327
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.1581	0.2272
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.3193	0.3624
Echinococcus multilocularis	chromobox protein 1	0.007	0.2008	0.2852
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0938	0.1317
Schistosoma mansoni	alpha-glucosidase	0.014	0.5381	0.7907
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0406	0.0406
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0406	0.0406
Onchocerca volvulus		0.0083	0.2652	0.2547
Schistosoma mansoni	hypothetical protein	0.017	0.6777	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0406	0.0406

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 58 uM	Cytotoxicity against human Hep2 cells after 72 hrs by alamar blue assay	ChEMBL.	21425851
MIC (functional)	= 0.13 ug ml-1	Antibacterial activity against Escherichia coli ATCC25922 after 24 hrs by microdilution method	ChEMBL.	21425851

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: CHEMBL1774282

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1511389