TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 562.761 | Formula: C30H46N2O6S
H donors: 5 H acceptors: 6 LogP: 3.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H]1CC[C@@]2([C@@H](C1)C[C@@H](C1[C@H]2C[C@@H](O)[C@@]2([C@@H]1CC[C@H]2[C@@H](CCC(=O)Nc1cccc(c1)S(=O)(=O)N)C)C)O)C
InChi: 1S/C30H46N2O6S/c1-17(7-10-27(36)32-19-5-4-6-21(15-19)39(31,37)38)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(33)13-18(29)14-25(28)34/h4-6,15,17-18,20,22-26,28,33-35H,7-14,16H2,1-3H3,(H,32,36)(H2,31,37,38)/t17-,18+,20-,22-,23+,24+,25-,26+,28?,29+,30-/m1/s1
InChiKey: JWRLMFMPILNKMA-ORHINSFKSA-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

No synonyms found for this compound

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	a disintegrin and metalloproteinase with	0.0073	0.0347	0.0343
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0331	0.2308	0.3184
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0034	0.0053	0.0143
Echinococcus multilocularis	neuroglian	0.0034	0.0053	0.0049
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0154	0.0964	0.2798
Loa Loa (eye worm)	hexokinase	0.0097	0.0533	0.0802
Leishmania major	vacuolar-type proton translocating pyrophosphatase 1, putative	0.0707	0.5166	1
Loa Loa (eye worm)	matrixin family protein	0.0901	0.6647	1
Schistosoma mansoni	carbonic anhydrase	0.0217	0.1444	0.4194
Onchocerca volvulus		0.0453	0.3235	0.5085
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2548	0.3833
Onchocerca volvulus		0.0155	0.0972	0.1524
Brugia malayi	CHE-14 protein	0.0058	0.0232	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0422	0.3004	0.452
Brugia malayi	hexokinase	0.0155	0.0972	0.1458
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0136	0.083	0.2406
Schistosoma mansoni	tyrosine kinase	0.0152	0.0951	0.2759
Echinococcus multilocularis	hexokinase type 2	0.0155	0.0972	0.0969
Onchocerca volvulus	Hexokinase homolog	0.0097	0.0533	0.0833
Echinococcus multilocularis	roundabout 2	0.0034	0.0053	0.0049
Toxoplasma gondii	hypothetical protein	0.0217	0.1444	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0453	0.3235	0.4866
Echinococcus multilocularis	hexokinase	0.0155	0.0972	0.0969
Plasmodium vivax	V-type H(+)-translocating pyrophosphatase, putative	0.0707	0.5166	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0004	0.0006
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0038	0.0082	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Schistosoma mansoni	patched 1	0.0058	0.0232	0.0664
Echinococcus granulosus	geminin	0.0173	0.111	0.1107
Schistosoma mansoni	lozenge	0.0057	0.0226	0.0647
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0073	0.0347	0.0343
Entamoeba histolytica	hexokinase 2	0.0155	0.0972	1
Loa Loa (eye worm)	hypothetical protein	0.0441	0.3148	0.4736
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Loa Loa (eye worm)	runx1	0.0057	0.0226	0.034
Echinococcus granulosus	carbonic anhydrase	0.0217	0.1444	0.1441
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0441	0.3148	0.5
Echinococcus granulosus	hexokinase	0.0155	0.0972	0.0969
Echinococcus multilocularis	Protein lozenge	0.0057	0.0226	0.0222
Echinococcus granulosus	hexokinase type 2	0.0155	0.0972	0.0969
Echinococcus granulosus	Protein patched homolog 1	0.0058	0.0232	0.0228
Echinococcus granulosus	neuropeptide s receptor	0.0477	0.3423	0.342
Echinococcus multilocularis	hexokinase	0.0155	0.0972	0.0969
Onchocerca volvulus	Matrilysin homolog	0.0362	0.2548	0.4004
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0392	0.059
Echinococcus granulosus	carbonic anhydrase	0.0217	0.1444	0.1441
Echinococcus multilocularis	hexokinase	0.0155	0.0972	0.0969
Schistosoma mansoni	vesicular amine transporter	0.0034	0.0053	0.0143
Trypanosoma cruzi	Vacuolar proton pyrophosphatase 1, putative	0.0707	0.5166	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0169	0.0254
Echinococcus granulosus	expressed conserved protein	0.0071	0.033	0.0327
Schistosoma mansoni	carbonic anhydrase-related	0.0217	0.1444	0.4194
Leishmania major	carbonic anhydrase-like protein	0.0331	0.2308	0.3184
Loa Loa (eye worm)	hexokinase	0.0048	0.0159	0.0239
Mycobacterium ulcerans	hydrolase	0.0441	0.3148	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.0034	0.0053	0.0074
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0034	0.0053	0.0074
Echinococcus multilocularis	protein dispatched 1	0.0066	0.0294	0.029
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2548	0.3833
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0217	0.1444	0.2168
Echinococcus multilocularis	Immunoglobulin	0.0034	0.0053	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0071	0.033	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0598	0.0899
Loa Loa (eye worm)	matrix metalloproteinase	0.0362	0.2548	0.3833
Echinococcus multilocularis	Niemann Pick C1 protein	0.0079	0.0392	0.0389
Plasmodium falciparum	carbonic anhydrase	0.0217	0.1444	0.1124
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0069	0.0319	0.0919
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0331	0.2308	0.3472
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0217	0.1444	0.2168
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0155	0.0971	0.0968
Echinococcus multilocularis	geminin	0.0173	0.111	0.1107
Schistosoma mansoni	carbonic anhydrase-related	0.0217	0.1444	0.4194
Plasmodium falciparum	V-type H(+)-translocating pyrophosphatase, putative	0.0707	0.5166	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0217	0.1444	0.2168
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0155	0.0971	0.0968
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0331	0.2308	0.3468
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.083	0.0826
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0217	0.1444	0.2168
Brugia malayi	Matrixin family protein	0.0362	0.2548	0.3829
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.061	0.4428	0.4426
Onchocerca volvulus		0.0155	0.0972	0.1524
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0004	0.0006
Echinococcus multilocularis	Immunoglobulin	0.0034	0.0053	0.0049
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0331	0.2308	0.3468
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0034	0.0053	0.0143
Schistosoma mansoni	carbonic anhydrase-related	0.0217	0.1444	0.4194
Loa Loa (eye worm)	hypothetical protein	0.0453	0.3235	0.4866
Onchocerca volvulus	Matrilysin homolog	0.0863	0.6357	1
Brugia malayi	Matrixin family protein	0.0362	0.2548	0.3829
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0038	0.0082	0.0124
Brugia malayi	Hexokinase family protein	0.0048	0.0159	0.0233
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0441	0.3148	0.4733
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0803	0.5901	0.9282
Echinococcus multilocularis	carbonic anhydrase	0.0217	0.1444	0.1441
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0097	0.0528	0.0525
Loa Loa (eye worm)	hexokinase	0.0155	0.0972	0.1463
Trypanosoma brucei	carbonic anhydrase-like protein	0.0331	0.2308	0.3184
Echinococcus multilocularis	expressed conserved protein	0.0071	0.033	0.0327
Echinococcus granulosus	neuroglian	0.0034	0.0053	0.0049
Brugia malayi	Matrixin family protein	0.0362	0.2548	0.3829
Loa Loa (eye worm)	hypothetical protein	0.0217	0.1444	0.2172
Echinococcus multilocularis	sterol regulatory element binding protein	0.0058	0.0232	0.0228
Brugia malayi	hypothetical protein	0.0034	0.0053	0.0074
Echinococcus multilocularis	carbonic anhydrase	0.0217	0.1444	0.1441
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0217	0.1444	0.2172
Brugia malayi	Hexokinase family protein	0.0155	0.0972	0.1458
Schistosoma mansoni	hexokinase	0.0155	0.0972	0.2821
Schistosoma mansoni	hypothetical protein	0.0173	0.111	0.3223
Echinococcus granulosus	Niemann Pick C1 protein	0.0079	0.0392	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Mycobacterium leprae	PROBABLE HYDROLASE	0.0441	0.3148	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Brugia malayi	Hemopexin family protein	0.0479	0.3437	0.5168
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0004	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Plasmodium vivax	vacuolar-type H+ pumping pyrophosphatase, putative	0.0707	0.5166	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0034	0.0053	0.0049
Echinococcus granulosus	hexokinase	0.0155	0.0972	0.0969
Loa Loa (eye worm)	hypothetical protein	0.0323	0.2253	0.3389
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0232	0.0349
Onchocerca volvulus		0.0479	0.3437	0.5404
Entamoeba histolytica	hexokinase 1	0.0155	0.0972	1
Echinococcus granulosus	neuropeptide receptor A26	0.0477	0.3423	0.342
Loa Loa (eye worm)	hexokinase type II	0.0155	0.0972	0.1463
Echinococcus granulosus	sterol regulatory element binding protein	0.0058	0.0232	0.0228
Echinococcus granulosus	adam 17 protease	0.0169	0.1081	0.1078
Schistosoma mansoni	hypothetical protein	0.0217	0.1444	0.4194
Echinococcus multilocularis	adam 17 protease	0.0154	0.0964	0.0961
Echinococcus multilocularis	carbonic anhydrase	0.0217	0.1444	0.1441
Toxoplasma gondii	V-type H(+)-translocating pyrophosphatase VP1	0.0707	0.5166	1
Schistosoma mansoni	nephrin	0.0034	0.0053	0.0143
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0217	0.1444	0.2168
Schistosoma mansoni	cell adhesion molecule	0.0034	0.0053	0.0143
Trypanosoma brucei	Pyrophosphate-energized vacuolar membrane proton pump 1	0.0707	0.5166	1
Echinococcus granulosus	twitchin	0.0034	0.0053	0.0049
Schistosoma mansoni	hypothetical protein	0.0479	0.3437	1
Trypanosoma cruzi	vacuolar-type proton translocating pyrophosphatase 1	0.0707	0.5166	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0079	0.0392	0.0585
Brugia malayi	Matrixin family protein	0.0901	0.6647	1
Echinococcus multilocularis	neuropeptide s receptor	0.0477	0.3423	0.342
Brugia malayi	hypothetical protein	0.0453	0.3235	0.4863
Echinococcus granulosus	defective proboscis extension response	0.0034	0.0053	0.0049
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0073	0.0347	0.0516
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0331	0.2308	0.671
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0073	0.0347	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0217	0.1444	0.2172
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0331	0.2308	0.671
Loa Loa (eye worm)	hexokinase	0.0155	0.0972	0.1463
Brugia malayi	Matrixin family protein	0.0362	0.2548	0.3829
Echinococcus granulosus	carbonic anhydrase II	0.0331	0.2308	0.2305
Plasmodium falciparum	V-type K+-independent H+-translocating inorganic pyrophosphatase	0.0707	0.5166	1
Onchocerca volvulus		0.0097	0.0533	0.0833
Brugia malayi	Hexokinase family protein	0.0097	0.0533	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Onchocerca volvulus		0.0155	0.0972	0.1524
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.083	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Trypanosoma brucei	Pyrophosphate-energized vacuolar membrane proton pump 2, putative	0.0707	0.5166	1
Echinococcus multilocularis	carbonic anhydrase II	0.0331	0.2308	0.2305
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0232	0.5
Echinococcus granulosus	carbonic anhydrase	0.0217	0.1444	0.1441
Treponema pallidum	hexokinase (hxk)	0.0155	0.0972	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0422	0.3004	0.8739
Echinococcus granulosus	Immunoglobulin	0.0034	0.0053	0.0049
Loa Loa (eye worm)	carbonic anhydrase 3	0.0331	0.2308	0.3472
Loa Loa (eye worm)	matrixin family protein	0.0803	0.5901	0.8878
Echinococcus granulosus	hexokinase	0.0155	0.0972	0.0969
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0097	0.0528	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0169	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1343	1	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0477	0.3423	0.342
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0058	0.0232	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0053	0.008
Onchocerca volvulus		0.0362	0.2548	0.4004
Brugia malayi	hexokinase type II	0.0049	0.0169	0.0248
Echinococcus multilocularis	protein patched	0.0058	0.0232	0.0228
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0331	0.2308	0.3184
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0034	0.0053	0.0049
Echinococcus granulosus	roundabout 2	0.0034	0.0053	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0217	0.1444	0.2172
Schistosoma mansoni	hypothetical protein	0.0173	0.111	0.3223

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 218 nM	Inhibitory activity against human recombinant carbonic anhydrase II (CA2)	ChEMBL.	12039560
Ki (binding)	= 1350 nM	Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes	ChEMBL.	12039560
Ki (binding)	= 23000 nM	Inhibitory activity against human recombinant carbonic anhydrase I (CA1)	ChEMBL.	12039560

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: 158636

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 56543