TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.287 | Formula: C18H15Cl2NO4S
H donors: 1 H acceptors: 4 LogP: 3.79 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)[C@@H]1CC=C(CN1S(=O)(=O)c1ccc(cc1)Cl)C(=O)O
InChi: 1S/C18H15Cl2NO4S/c19-14-4-1-12(2-5-14)17-10-3-13(18(22)23)11-21(17)26(24,25)16-8-6-15(20)7-9-16/h1-9,17H,10-11H2,(H,22,23)/t17-/m0/s1
InChiKey: IYRQIDGPPLKOHA-KRWDZBQOSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references

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	carboxylesterase 5A	0.0572	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.1259	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0097	0.1259	0.1259
Leishmania major	C-14 sterol reductase, putative	0.0028	0	0.5
Leishmania major	sterol C-24 reductase, putative	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Brugia malayi	Carboxylesterase family protein	0.0097	0.1259	0.042
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0097	0.1259	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0097	0.1259	0.5
Onchocerca volvulus		0.0097	0.1259	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0097	0.1259	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0097	0.1259	0.1259
Echinococcus multilocularis	acetylcholinesterase	0.0572	1	1
Brugia malayi	hypothetical protein	0.0097	0.1259	0.042
Schistosoma mansoni	gliotactin	0.0097	0.1259	0.1259
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0097	0.1259	0.1259
Echinococcus granulosus	acetylcholinesterase	0.0572	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.1259	0.1259
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Echinococcus granulosus	neuroligin	0.0097	0.1259	0.1259
Onchocerca volvulus		0.0097	0.1259	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0097	0.1259	0.1259
Loa Loa (eye worm)	acetylcholinesterase 1	0.0572	1	1
Onchocerca volvulus		0.0097	0.1259	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0572	1	1
Loa Loa (eye worm)	hypothetical protein	0.0274	0.4525	0.3999
Echinococcus granulosus	para nitrobenzyl esterase	0.0097	0.1259	0.1259
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0097	0.1259	0.1259
Brugia malayi	Carboxylesterase family protein	0.0097	0.1259	0.042
Trypanosoma brucei	C-14 sterol reductase, putative	0.0028	0	0.5
Trypanosoma cruzi	C-14 sterol reductase, putative	0.0028	0	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0097	0.1259	0.1259
Echinococcus multilocularis	acetylcholinesterase	0.0572	1	1
Loa Loa (eye worm)	carboxylesterase	0.0572	1	1
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0572	1	1
Loa Loa (eye worm)	hypothetical protein	0.0572	1	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0076	0.0876	0.0876
Brugia malayi	Carboxylesterase family protein	0.0572	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Trypanosoma cruzi	sterol C-24 reductase, putative	0.0028	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0097	0.1259	0.042
Schistosoma mansoni	acetylcholinesterase	0.0097	0.1259	0.1259
Echinococcus granulosus	L aminoadipate semialdehyde	0.0076	0.0876	0.0876
Echinococcus granulosus	carboxylesterase 5A	0.0572	1	1
Onchocerca volvulus		0.0097	0.1259	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Mycobacterium ulcerans	carboxylesterase, LipT	0.0097	0.1259	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.1259	0.1259
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0097	0.1259	0.5
Onchocerca volvulus		0.0097	0.1259	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Brugia malayi	Carboxylesterase family protein	0.0097	0.1259	0.042
Echinococcus granulosus	acetylcholinesterase	0.0572	1	1
Echinococcus multilocularis	neuroligin	0.0097	0.1259	0.1259
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0076	0.0876	0.0876
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1259	0.042
Brugia malayi	Carboxylesterase family protein	0.0097	0.1259	0.042
Loa Loa (eye worm)	carboxylesterase	0.0097	0.1259	0.042
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0097	0.1259	0.1259
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0097	0.1259	0.1259

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0891 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.0787 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1433527

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 1335724