TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 348.802 | Formula: C13H17ClN2O5S
H donors: 3 H acceptors: 5 LogP: 1.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)C
InChi: 1S/C13H17ClN2O5S/c1-3-7(2)11(13(18)19)16-12(17)8-4-5-9(14)10(6-8)22(15,20)21/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)(H2,15,20,21)/t7-,11-/m0/s1
InChiKey: VJXDWJXRLFSNLD-CPCISQLKSA-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
Bos taurus	Carbonic anhydrase IV	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	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
Leishmania mexicana	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
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	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
Echinococcus multilocularis	carbonic anhydrase 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
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	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
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	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
Echinococcus granulosus	carbonic anhydrase II	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
Trypanosoma congolense	carbonic anhydrase-like protein	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 cruzi	carbonic anhydrase-like protein, putative	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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	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
Onchocerca volvulus		Carbonic anhydrase IV	312 aa	252 aa	23.4 %
Leishmania infantum	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	277 aa	26.7 %
Schistosoma mansoni	carbonic anhydrase-related	Carbonic anhydrase IV	312 aa	264 aa	24.2 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %
Echinococcus multilocularis	carbonic anhydrase	Carbonic anhydrase IV	312 aa	259 aa	30.1 %
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Carbonic anhydrase IV	312 aa	253 aa	26.9 %
Echinococcus granulosus	carbonic anhydrase	Carbonic anhydrase IV	312 aa	304 aa	29.6 %
Schistosoma mansoni	carbonic anhydrase-related	Carbonic anhydrase IV	312 aa	265 aa	26.0 %
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Carbonic anhydrase IV	312 aa	322 aa	28.3 %
Leishmania braziliensis	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	277 aa	25.6 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	Carbonic anhydrase IV	312 aa	268 aa	24.6 %
Loa Loa (eye worm)	hypothetical protein	Carbonic anhydrase IV	312 aa	268 aa	25.4 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Leishmania mexicana	carbonic anhydrase-like protein	Carbonic anhydrase IV	312 aa	287 aa	26.8 %
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Carbonic anhydrase IV	312 aa	264 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Regulator of G protein signaling 20	0.002	0.0068	0.001
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0195	0.0268
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0053	0.0915	0.0863
Echinococcus granulosus	carbonic anhydrase	0.0101	0.2185	0.2139
Schistosoma mansoni	serine/threonine protein kinase	0.002	0.0068	0.0013
Brugia malayi	regulator of G-protein signaling egl-10	0.002	0.0068	0.0013
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0058	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0101	0.2185	0.2626
Echinococcus multilocularis	regulator of G protein signaling 3	0.002	0.0068	0.001
Echinococcus granulosus	axis inhibition protein axin	0.002	0.0068	0.001
Echinococcus granulosus	beta-adrenergic receptor kinase	0.002	0.0068	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0195	0.017
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0195	1
Echinococcus granulosus	regulator of G protein signaling 3	0.002	0.0068	0.001
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0195	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0195	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0195	0.0207
Echinococcus granulosus	axis inhibition protein axin	0.002	0.0068	0.001
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0195	1
Schistosoma mansoni	serine/threonine protein kinase	0.002	0.0068	0.0013
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.002	0.0068	0.001
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.005
Loa Loa (eye worm)	hyaluronidase	0.0327	0.8157	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0195	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0101	0.2185	0.2626
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0101	0.2185	0.2626
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2185	0.2654
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.005
Echinococcus granulosus	carbonic anhydrase	0.0101	0.2185	0.2139
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0195	0.0207
Echinococcus multilocularis	expressed protein	0.0397	1	1
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0053	0.0915	0.0863
Toxoplasma gondii	hypothetical protein	0.0101	0.2185	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0195	1
Echinococcus granulosus	carbonic anhydrase II	0.0214	0.5181	0.5153
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0027	0.139
Echinococcus granulosus	inhibitor of apoptosis protein	0.0053	0.0915	0.0863
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0195	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	0.5181	0.6325
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.005
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0214	0.5181	0.6325
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2185	0.2654
Schistosoma mansoni	regulator of G protein signaling	0.002	0.0068	0.0013
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0053	0.0915	0.0863
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0195	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.3195	0.3897
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.002	0.0068	0.005
Echinococcus granulosus	regulator of G protein signaling 7	0.002	0.0068	0.001
Entamoeba histolytica	hypothetical protein	0.002	0.0068	0.0739
Brugia malayi	hypothetical protein	0.002	0.0068	0.0013
Schistosoma mansoni	hypothetical protein	0.0053	0.0915	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2185	0.2654
Trypanosoma brucei	carbonic anhydrase-like protein	0.0214	0.5181	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0058	0.5
Schistosoma mansoni	axis inhibition protein axin	0.002	0.0068	0.0013
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0058	0.5
Loa Loa (eye worm)	carbonic anhydrase 3	0.0214	0.5181	0.6339
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.002	0.0068	0.0013
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0027	0.5
Echinococcus granulosus	bifunctional protein NCOAT	0.0327	0.8157	0.8147
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0214	0.5181	0.6339
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0195	1
Brugia malayi	Hyaluronidase family protein	0.0327	0.8157	1
Echinococcus multilocularis	carbonic anhydrase	0.0101	0.2185	0.2139
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0058	1
Schistosoma mansoni	carbonic anhydrase-related	0.0101	0.2185	0.2626
Schistosoma mansoni	Hyaluronidase	0.0327	0.8157	1
Schistosoma mansoni	inhibitor of apoptosis protein	0.0053	0.0915	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0195	0.0207
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.002	0.0068	0.005
Echinococcus granulosus	carbonic anhydrase	0.0101	0.2185	0.2139
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0195	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.002	0.0068	0.001
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0327	0.8157	1
Echinococcus multilocularis	carbonic anhydrase	0.0101	0.2185	0.2139
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0053	0.0915	0.1059
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0058	0.0038
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0068	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0195	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0195	0.0268
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0068	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0058	0.0142
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0195	1
Brugia malayi	PXA domain containing protein	0.002	0.0068	0.0013
Brugia malayi	hypothetical protein	0.002	0.0068	0.0013
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0214	0.5181	0.6325
Loa Loa (eye worm)	RGS-3 protein	0.002	0.0068	0.005
Schistosoma mansoni	hypothetical protein	0.0101	0.2185	0.2626
Echinococcus multilocularis	carbonic anhydrase II	0.0214	0.5181	0.5153
Echinococcus multilocularis	axis inhibition protein axin	0.002	0.0068	0.001
Echinococcus granulosus	regulator of G protein signaling 3	0.002	0.0068	0.001
Echinococcus multilocularis	regulator of G protein signaling 7	0.002	0.0068	0.001
Schistosoma mansoni	carbonic anhydrase-related	0.0101	0.2185	0.2626
Schistosoma mansoni	axis inhibition protein axin	0.002	0.0068	0.0013
Echinococcus multilocularis	beta adrenergic receptor kinase	0.002	0.0068	0.001
Plasmodium falciparum	carbonic anhydrase	0.0101	0.2185	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0214	0.5181	1
Schistosoma mansoni	regulator of G protein signaling	0.002	0.0068	0.0013
Echinococcus granulosus	Regulator of G protein signaling 20	0.002	0.0068	0.001
Brugia malayi	Regulator of G protein signaling domain containing protein	0.002	0.0068	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0915	0.1092
Brugia malayi	regulator of G-protein signaling rgs-7	0.002	0.0068	0.0013
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0101	0.2185	0.2654
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0195	1
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0068	1
Schistosoma mansoni	regulator of G protein signaling	0.002	0.0068	0.0013
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.002	0.0068	0.0013
Echinococcus multilocularis	carbonic anhydrase	0.0101	0.2185	0.2139
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.002	0.0068	0.0013
Schistosoma mansoni	regulator of G protein signaling	0.002	0.0068	0.0013
Echinococcus multilocularis	axis inhibition protein axin	0.002	0.0068	0.001
Entamoeba histolytica	hypothetical protein	0.002	0.0068	0.0739
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0214	0.5181	0.6325
Entamoeba histolytica	hypothetical protein	0.002	0.0068	0.0739
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.002	0.0068	0.0013
Echinococcus multilocularis	regulator of G protein signaling 7	0.002	0.0068	0.001
Brugia malayi	Regulator of G protein signaling domain containing protein	0.002	0.0068	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0068	1
Brugia malayi	PXA domain containing protein	0.002	0.0068	0.0013
Loa Loa (eye worm)	PXA domain-containing protein	0.002	0.0068	0.005
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0195	0.017
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0101	0.2185	0.2626
Onchocerca volvulus		0.0053	0.0915	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0053	0.0915	0.1059
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0195	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0058	0.1822
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.002	0.0068	1
Schistosoma mansoni	carbonic anhydrase	0.0101	0.2185	0.2626
Brugia malayi	A-kinase anchor protein 10, precursor	0.002	0.0068	0.0013
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.005
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0068	1
Onchocerca volvulus	Deterin homolog	0.0053	0.0915	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0058	0.2958
Leishmania major	carbonic anhydrase-like protein	0.0214	0.5181	1
Echinococcus multilocularis	bifunctional protein NCOAT	0.0327	0.8157	0.8147
Echinococcus multilocularis	regulator of G protein signaling	0.002	0.0068	0.001
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.002	0.0068	0.001
Schistosoma mansoni	carbonic anhydrase-related	0.0101	0.2185	0.2626
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.005
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0214	0.5181	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0915	0.1092
Schistosoma mansoni	serine/threonine protein kinase	0.002	0.0068	0.0013
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0195	0.017
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0053	0.0915	0.1059
Trichomonas vaginalis	conserved hypothetical protein	0.002	0.0068	1
Schistosoma mansoni	regulator of G protein signaling	0.002	0.0068	0.0013
Echinococcus granulosus	regulator of G protein signaling 7	0.002	0.0068	0.001
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0195	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0195	0.0268
Schistosoma mansoni	z-protein (S1r protein)	0.002	0.0068	0.0013
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.002	0.0068	0.005
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0101	0.2185	0.2626
Loa Loa (eye worm)	hypothetical protein	0.002	0.0068	0.005

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 150 nM	Binding affinity against human carbonic anhydrase I (hCA I)	ChEMBL.	11425561
Ki (binding)	= 150 nM	Binding affinity against human carbonic anhydrase I (hCA I)	ChEMBL.	11425561
Ki (binding)	= 280 nM	Binding affinity against human carbonic anhydrase II (hCA -II)	ChEMBL.	11425561
Ki (binding)	= 280 nM	Binding affinity against human carbonic anhydrase II (hCA -II)	ChEMBL.	11425561
Ki (binding)	= 360 nM	Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)	ChEMBL.	11425561
Ki (binding)	= 360 nM	Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)	ChEMBL.	11425561

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: CHEMBL301071

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 74598