TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 289.388 | Formula: C9H20FNO4S2
H donors: 1 H acceptors: 4 LogP: 2.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCS(=O)(=O)C(S(=O)(=O)N)F
InChi: 1S/C9H20FNO4S2/c1-2-3-4-5-6-7-8-16(12,13)9(10)17(11,14)15/h9H,2-8H2,1H3,(H2,11,14,15)
InChiKey: FGFSRMHRLWPFLI-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
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania major	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus granulosus	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania mexicana	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Putative carbonic anhydrase 5 precursor	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania infantum	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania braziliensis	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus multilocularis	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania donovani	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	lamin dm0	0.0027	0.0004	0.0014
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0034	0.005	0.0049
Echinococcus multilocularis	NADH dehydrogenase	0.0034	0.005	0.0174
Echinococcus granulosus	carbonic anhydrase	0.0034	0.0046	0.0161
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.0046	0.0161
Loa Loa (eye worm)	acyl carrier protein	0.0034	0.005	0.0174
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0056	0.0185	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0046	0.0161
Onchocerca volvulus		0.0027	0.0004	0.0028
Brugia malayi	hypothetical protein	0.0083	0.0347	0.1214
Schistosoma mansoni	lamin	0.0027	0.0004	0.0014
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0096	0.0334
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.0687	0.2408
Brugia malayi	AMP-binding enzyme family protein	0.0034	0.005	0.0174
Toxoplasma gondii	type I fatty acid synthase, putative	0.0034	0.005	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0056	0.0185	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0046	0.0161
Trypanosoma brucei	carbonic anhydrase-like protein	0.0147	0.0736	0.2446
Echinococcus granulosus	carbonic anhydrase	0.0034	0.0046	0.0161
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.0046	0.0161
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0096	0.0336
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.0433	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0004	0.0014
Mycobacterium tuberculosis	Possible formate hydrogenlyase HycD (FHL)	0.0083	0.0347	0.0298
Schistosoma mansoni	lipoxygenase	0.0056	0.0185	0.0648
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0096	0.0336
Onchocerca volvulus		0.0034	0.005	0.0341
Treponema pallidum	nitrogen fixation protein (rnfC)	0.0111	0.0513	1
Onchocerca volvulus		0.0082	0.0341	0.2344
Onchocerca volvulus	Acyl carrier protein, mitochondrial homolog	0.0034	0.005	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0341	0.1196
Mycobacterium ulcerans	membrane protein ComEA	0.0111	0.0513	0.0466
Brugia malayi	PAS domain containing protein	0.01	0.0452	0.1584
Wolbachia endosymbiont of Brugia malayi	NADH dehydrogenase I subunit F	0.0496	0.2854	1
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.0496	0.2854	1
Brugia malayi	CHE-14 protein	0.0042	0.0096	0.0336
Echinococcus granulosus	NADH dehydrogenase ubiquinone flavoprotein 1	0.0496	0.2854	1
Schistosoma mansoni	hypothetical protein	0.004	0.0087	0.0304
Loa Loa (eye worm)	carbonic anhydrase 3	0.0147	0.0736	0.2578
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.0046	0.0161
Schistosoma mansoni	hypothetical protein	0.0034	0.005	0.0174
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0034	0.0046	0.0161
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0433	0.1519
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0026	0.0001	0.0002
Schistosoma mansoni	hypothetical protein	0.0034	0.0046	0.0161
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0004	0.0014
Mycobacterium ulcerans	NADH dehydrogenase subunit H	0.0309	0.1716	0.1675
Wolbachia endosymbiont of Brugia malayi	NADH dehydrogenase subunit H	0.0309	0.1716	0.5941
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0433	0.1519
Schistosoma mansoni	carbonic anhydrase	0.0034	0.0046	0.0161
Schistosoma mansoni	single-minded	0.01	0.0452	0.1584
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0034	0.005	0.0049
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0034	0.005	0.0049
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0096	0.0336
Echinococcus granulosus	NADH dehydrogenase subunit 1	0.0309	0.1716	0.6012
Echinococcus multilocularis	AMP dependent ligase	0.0034	0.005	0.0174
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.0046	0.0161
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.0496	0.2854	1
Schistosoma mansoni	acyl carrier protein	0.0034	0.005	0.0174
Schistosoma mansoni	NADH dehydrogenase subunit 1	0.0083	0.0347	0.1214
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0147	0.0736	0.2576
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.0341	0.1196
Onchocerca volvulus		0.0026	0.0001	0.0004
Echinococcus multilocularis	NADH dehydrogenase (ubiquinone) flavoprotein 1	0.0496	0.2854	1
Mycobacterium ulcerans	putative regulatory protein	0.0074	0.0294	0.0245
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0398	0.1393
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative	0.0496	0.2854	1
Brugia malayi	hypoxia-induced factor 1	0.0311	0.173	0.6062
Onchocerca volvulus		0.0083	0.0347	0.2379
Mycobacterium ulcerans	proteasome PrcA	0.1673	1	1
Chlamydia trachomatis	acyl carrier protein	0.0034	0.005	1
Schistosoma mansoni	hypothetical protein	0.004	0.0087	0.0304
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0433	0.1519
Echinococcus granulosus	lamin	0.0027	0.0004	0.0014
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.0341	0.1196
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0034	0.005	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.01	0.0452	0.1584
Plasmodium vivax	acyl carrier protein, putative	0.0034	0.005	0.5
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0026	0.0001	0.0002
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F)	0.0496	0.2854	0.2819
Onchocerca volvulus		0.0034	0.005	0.0341
Brugia malayi	Phosphopantetheine attachment site family protein	0.0034	0.005	0.0174
Onchocerca volvulus		0.0027	0.0004	0.0028
Leishmania major	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.0496	0.2854	1
Schistosoma mansoni	hypothetical protein	0.004	0.0087	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0153	0.0536
Echinococcus multilocularis	Acyl carrier protein, mitochondrial	0.0034	0.005	0.0174
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0034	0.005	0.0049
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0147	0.0736	0.2576
Echinococcus granulosus	aryl hydrocarbon receptor	0.0026	0.0001	0.0002
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0147	0.0736	0.2578
Mycobacterium leprae	Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.005	0.0049
Trypanosoma cruzi	Acyl carrier protein, mitochondrial, putative	0.0034	0.005	0.0172
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0311	0.173	0.6062
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.0443	0.1551
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.0046	0.0161
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0034	0.005	0.0049
Brugia malayi	acyl carrier protein, mitochondrial precursor, putative	0.0034	0.005	0.0174
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0034	0.005	0.0174
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.0046	0.0161
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0034	0.005	0.0049
Mycobacterium tuberculosis	Proteasome alpha subunit PrcA; assembles with beta subunit PrcB.	0.1673	1	1
Toxoplasma gondii	acyl carrier protein ACP	0.0034	0.005	1
Brugia malayi	hypothetical protein	0.0337	0.1889	0.6617
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0147	0.0736	0.2578
Echinococcus multilocularis	protein patched	0.0042	0.0096	0.0336
Echinococcus granulosus	single minded 2	0.0074	0.0294	0.1029
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0026	0.0001	0.0002
Loa Loa (eye worm)	acyl carrier protein	0.0034	0.005	0.0174
Onchocerca volvulus	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog	0.0266	0.1457	1
Echinococcus granulosus	AMP dependent ligase	0.0034	0.005	0.0174
Schistosoma mansoni	lamin	0.0027	0.0004	0.0014
Leishmania major	carbonic anhydrase-like protein	0.0147	0.0736	0.2576
Mycobacterium leprae	conserved hypothetical protein	0.0034	0.005	0.0049
Brugia malayi	AMP-binding enzyme family protein	0.0034	0.005	0.0174
Plasmodium falciparum	acyl carrier protein	0.0034	0.005	1
Echinococcus multilocularis	lamin	0.0027	0.0004	0.0014
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0034	0.0046	0.0161
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.0046	0.0161
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0034	0.005	0.0174
Onchocerca volvulus		0.0083	0.0347	0.2379
Onchocerca volvulus		0.0074	0.0294	0.2016
Loa Loa (eye worm)	NADH dehydrogenase subunit 1	0.0083	0.0347	0.1214
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.0496	0.2854	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0111	0.0513	0.0466
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0147	0.0736	0.2578
Toxoplasma gondii	type I fatty acid synthase, putative	0.0034	0.005	1
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.0046	0.0161
Loa Loa (eye worm)	NADH-ubiquinone oxidoreductase 51 kDa subunit	0.0496	0.2854	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0147	0.0736	0.2578
Loa Loa (eye worm)	hypothetical protein	0.0337	0.1889	0.6617
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0034	0.005	0.0174
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0132	0.0462
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0034	0.005	1
Brugia malayi	NADH dehydrogenase subunit 1, identical	0.0083	0.0347	0.1214
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0096	0.0336
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0096	0.0336
Brugia malayi	NADH dehydrogenase subunit 1	0.0083	0.0347	0.1214
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0147	0.0736	0.2578
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0034	0.005	0.0049
Echinococcus granulosus	acyl carrier protein mitochondrial	0.0034	0.005	0.0174
Mycobacterium leprae	Polyketide synthase Pks13	0.0034	0.005	0.0049
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0034	0.005	0.0049
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.0687	0.2408
Brugia malayi	intermediate filament protein	0.0027	0.0004	0.0014
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0026	0.0001	0.0002
Echinococcus multilocularis	musashi	0.0027	0.0004	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0001	0.0002
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial	0.0496	0.2854	1
Mycobacterium ulcerans	formate hydrogenlyase HycD	0.0083	0.0347	0.0298
Onchocerca volvulus	Fatty acid synthase homolog	0.0034	0.005	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0046	0.0161
Echinococcus granulosus	lamin dm0	0.0027	0.0004	0.0014
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.0341	0.1196
Loa Loa (eye worm)	hypothetical protein	0.0034	0.005	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0001	0.0004
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.0496	0.2854	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0004	0.0014
Leishmania major	acyl carrier protein, putative	0.0034	0.005	0.0172
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.0341	0.1196
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.0046	0.0161
Schistosoma mansoni	hypothetical protein	0.0309	0.1716	0.6012
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H)	0.0309	0.1716	0.1675
Brugia malayi	bHLH-PAS transcription factor	0.0074	0.0294	0.1029
Loa Loa (eye worm)	phosphopantetheine attachment site family protein	0.0034	0.005	0.0174
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0004	0.0014
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.0496	0.2854	1
Echinococcus multilocularis	carbonic anhydrase II	0.0147	0.0736	0.2578
Echinococcus granulosus	NADH dehydrogenase	0.0034	0.005	0.0174
Mycobacterium ulcerans	NADH dehydrogenase I subunit F	0.0496	0.2854	0.2819
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0034	0.005	0.0174
Echinococcus multilocularis	transfer RNA-Lys	0.0074	0.0294	0.1029
Schistosoma mansoni	patched 1	0.0042	0.0096	0.0336
Brugia malayi	NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor	0.0496	0.2854	1
Echinococcus granulosus	expressed conserved protein	0.0091	0.0398	0.1393
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0433	0.1519
Onchocerca volvulus		0.0034	0.005	0.0341
Schistosoma mansoni	hypothetical protein	0.004	0.0087	0.0304
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0034	0.0046	0.0161
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0004	0.0014
Echinococcus granulosus	intermediate filament protein	0.0027	0.0004	0.0014
Echinococcus granulosus	carbonic anhydrase	0.0034	0.0046	0.0161
Echinococcus granulosus	carbonic anhydrase II	0.0147	0.0736	0.2578

Activities

Activity type	Activity value	Assay description	Source	Reference
CA activity (binding)	= 0.043 (ml of NaOH) min-1	Ex vivo inhibition of carbonic anhydrase in homogenate of rabbit iris-ciliary body; expressed as volume/minute of 0.025 N NaOH required to maintain pH of assay mixture at 0.25 mg	ChEMBL.	8340917
CA activity (binding)	= 0.043 (ml of NaOH) min-1	Ex vivo inhibition of carbonic anhydrase in homogenate of rabbit iris-ciliary body; expressed as volume/minute of 0.025 N NaOH required to maintain pH of assay mixture at 0.25 mg	ChEMBL.	8340917
CA activity (binding)	= 0.147 (ml of NaOH) min-1	Ex vivo inhibition of carbonic anhydrase in homogenate of rabbit iris-ciliary body; expressed as volume/minute of 0.025 N NaOH required to maintain pH of assay mixture at 0.05 mg	ChEMBL.	8340917
CA activity (binding)	= 0.147 (ml of NaOH) min-1	Ex vivo inhibition of carbonic anhydrase in homogenate of rabbit iris-ciliary body; expressed as volume/minute of 0.025 N NaOH required to maintain pH of assay mixture at 0.05 mg	ChEMBL.	8340917
IC50 (binding)	= 3 nM	In vitro inhibition of purified human erythrocyte carbonic anhydrase II	ChEMBL.	8340917
IC50 (binding)	= 3 nM	In vitro inhibition of purified human erythrocyte carbonic anhydrase II	ChEMBL.	8340917
Inhibition (binding)	= 71 %	Inhibition of carbonic anhydrase activity in a homogenate of rabbit iris-ciliary body at a dose of 0.05 mg (ex vivo)	ChEMBL.	8340917
Inhibition (binding)	= 71 %	Inhibition of carbonic anhydrase activity in a homogenate of rabbit iris-ciliary body at a dose of 0.05 mg (ex vivo)	ChEMBL.	8340917
Inhibition (binding)	= 91 %	Inhibition of carbonic anhydrase activity in a homogenate of rabbit iris-ciliary body at a dose of 0.25 mg (ex vivo)	ChEMBL.	8340917
Inhibition (binding)	= 91 %	Inhibition of carbonic anhydrase activity in a homogenate of rabbit iris-ciliary body at a dose of 0.25 mg (ex vivo)	ChEMBL.	8340917
Kd (ADMET)	= 0.64 nM	Equilibrium dissociation constant of CA complex for enantiomer 2 of compound	ChEMBL.	8340917
Kd (ADMET)	= 3.57 nM	Equilibrium dissociation constant of CA complex for enantiomer 1 of compound	ChEMBL.	8340917
pKa (ADMET)	= 7.5	Acid dissociation constant was determined	ChEMBL.	8340917

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: CHEMBL302780

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 107812