TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.01 | Formula: C22H30ClN3O3S
H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)N(C(=O)c1cc(ccc1C)S(=O)(=O)Nc1cccc(c1)C)C.Cl
InChi: 1S/C22H29N3O3S.ClH/c1-16-6-5-7-18(14-16)23-29(27,28)20-9-8-17(2)21(15-20)22(26)25(4)19-10-12-24(3)13-11-19;/h5-9,14-15,19,23H,10-13H2,1-4H3;1H
InChiKey: HWSQYVVAWISWNT-UHFFFAOYSA-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
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0784	0.1282
Schistosoma mansoni	hypothetical protein	0.0178	0.5214	0.5172
Plasmodium falciparum	importin beta, putative	0.003	0.0351	0.0485
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0351	0.3779
Echinococcus granulosus	Niemann Pick C1 protein	0.0148	0.422	0.4169
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.8494	1
Leishmania major	hypothetical protein, conserved	0.003	0.0355	0.3842
Trichomonas vaginalis	esterase, putative	0.0043	0.0784	0.1282
Echinococcus granulosus	expressed conserved protein	0.0097	0.2552	0.2486
Brugia malayi	hypothetical protein	0.0038	0.0598	0.1305
Loa Loa (eye worm)	hypothetical protein	0.003	0.0351	0.0266
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0784	0.0703
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0162	0.1072
Leishmania major	hypothetical protein, conserved	0.0043	0.0784	1
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0815	0.1339
Schistosoma mansoni	hypothetical protein	0.0043	0.0762	0.0681
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0598	0.0515
Echinococcus multilocularis	geminin	0.0178	0.5214	0.5172
Echinococcus multilocularis	protein dispatched 1	0.0051	0.1021	0.0942
Schistosoma mansoni	hypothetical protein	0.0043	0.0762	0.0681
Schistosoma mansoni	patched 1	0.0044	0.0815	0.0734
Trichomonas vaginalis	hypothetical protein	0.0187	0.5521	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.2759	0.6023
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0784	0.1282
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0355	0.0493
Schistosoma mansoni	hypothetical protein	0.0178	0.5214	0.5172
Schistosoma mansoni	hypothetical protein	0.0036	0.0532	0.0449
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1078	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0532	0.0449
Brugia malayi	CHE-14 protein	0.0044	0.0815	0.1779
Echinococcus multilocularis	X box binding protein 1	0.0303	0.9318	0.9312
Entamoeba histolytica	hypothetical protein	0.0038	0.0598	0.1911
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0355	0.0493
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0784	0.0703
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1078	0.2353
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0784	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0784	0.1712
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.2759	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0598	0.1911
Schistosoma mansoni	hypothetical protein	0.0324	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0598	0.1911
Echinococcus multilocularis	Niemann Pick C1 protein	0.0148	0.422	0.4169
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1143	0.1065
Schistosoma mansoni	hypothetical protein	0.0043	0.0762	0.0681
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0815	0.0734
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0355	0.3842
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0784	0.1282
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0187	0.5521	1
Echinococcus multilocularis	snurportin 1	0.0324	1	1
Schistosoma mansoni	hypothetical protein	0.0303	0.9318	0.9312
Brugia malayi	beta-lactamase family protein	0.0043	0.0784	0.1712
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0162	0.0137
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0784	0.0703
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0162	0.1072
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0784	0.0703
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0355	0.3842
Plasmodium vivax	importin-beta 2, putative	0.003	0.0351	0.0485
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0187	0.5521	1
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0187	0.5521	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0187	0.5521	1
Echinococcus granulosus	importin subunit beta 1	0.003	0.0351	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2759	0.2695
Schistosoma mansoni	importin beta-1	0.003	0.0351	0.0266
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0784	0.1712
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0784	0.0703
Echinococcus multilocularis	expressed conserved protein	0.0097	0.2552	0.2486
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0187	0.5521	0.6144
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0351	0.0485
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0105	0.2811	0.2748
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0355	0.3842
Brugia malayi	hypothetical protein	0.003	0.0355	0.0775
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0784	0.0703
Schistosoma mansoni	hypothetical protein	0.0038	0.0598	0.0515
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0187	0.5521	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0532	0.1162
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0087	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0784	0.0703
Brugia malayi	RNA, U transporter 1	0.0086	0.2189	0.4781
Loa Loa (eye worm)	hypothetical protein	0.003	0.0355	0.027
Entamoeba histolytica	hypothetical protein	0.0025	0.0162	0.028
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0162	0.0137
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.2759	0.2695
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0598	0.0515
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0815	0.0734
Schistosoma mansoni	hypothetical protein	0.0043	0.0762	0.0681
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0355	0.0493
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0784	0.1282
Brugia malayi	beta-lactamase	0.0043	0.0784	0.1712
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0162	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0784	0.0703
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0784	0.0703
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0815	0.0734
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0187	0.5521	0.5
Brugia malayi	hypothetical protein	0.0159	0.458	1
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0351	0.0266
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0815	0.0734
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0.0087	0.5
Echinococcus granulosus	geminin	0.0178	0.5214	0.5172
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0784	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0324	1	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0351	0.3779
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1078	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1078	0.0999
Entamoeba histolytica	hypothetical protein	0.0038	0.0598	0.1911
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0784	0.1282
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0784	0.0703
Toxoplasma gondii	ABC1 family protein	0.0043	0.0784	0.1282
Echinococcus multilocularis	protein patched	0.0044	0.0815	0.0734
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.2759	0.2695
Loa Loa (eye worm)	hypothetical protein	0.0159	0.458	0.4532
Onchocerca volvulus		0.0159	0.458	1
Brugia malayi	Importin beta-1 subunit	0.003	0.0351	0.0766
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0598	0.0515
Echinococcus granulosus	X box binding protein 1	0.0303	0.9318	0.9312
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0784	0.0703
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0187	0.5521	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0784	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0784	0.0703
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0784	0.1282
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0355	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0815	0.0734

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1487848

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 1349410