TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.62 | Formula: C23H35N5O4S
H donors: 2 H acceptors: 4 LogP: 3.37 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc(sc1C)C(=O)N(CC(=O)N(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)CC(C)C)C
InChi: 1S/C23H35N5O4S/c1-8-16-9-17(33-15(16)6)22(31)26(7)12-18(29)27(10-13(2)3)19-20(24)28(11-14(4)5)23(32)25-21(19)30/h9,13-14H,8,10-12,24H2,1-7H3,(H,25,30,32)
InChiKey: VZDYPPNOUVHFPL-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
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0044	0.0478	1
Loa Loa (eye worm)	carboxylesterase	0.0044	0.0478	0.0511
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0446	0.0477
Echinococcus multilocularis	acetylcholinesterase	0.0262	0.9354	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0044	0.0478	0.0511
Onchocerca volvulus		0.0043	0.0446	0.9333
Schistosoma mansoni	gliotactin	0.0044	0.0478	0.0511
Mycobacterium ulcerans	carboxylesterase, LipT	0.0044	0.0478	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0044	0.0478	0.0511
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.052	0.0555
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0279	0.0298
Brugia malayi	jmjC domain containing protein	0.0039	0.0279	0.0298
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0044	0.0478	0.0511
Onchocerca volvulus		0.0043	0.0446	0.9333
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0044	0.0478	0.0511
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0446	0.0477
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0279	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0446	0.0477
Brugia malayi	beta-lactamase	0.0043	0.0446	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0446	0.5
Echinococcus granulosus	acetylcholinesterase	0.0262	0.9354	1
Brugia malayi	Carboxylesterase family protein	0.0044	0.0478	0.0511
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0262	0.9354	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0446	0.0477
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0446	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0044	0.0478	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0044	0.0478	0.0511
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0044	0.0478	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Brugia malayi	Carboxylesterase family protein	0.0044	0.0478	0.0511
Brugia malayi	jmjC domain containing protein	0.0107	0.3018	0.3226
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0446	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0224	0.024
Brugia malayi	Carboxylesterase family protein	0.0262	0.9354	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0446	0.0477
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.0279	0.0298
Schistosoma mansoni	jumonji domain containing protein	0.0085	0.2125	0.2272
Loa Loa (eye worm)	carboxylesterase	0.0044	0.0478	0.0511
Echinococcus granulosus	para nitrobenzyl esterase	0.0044	0.0478	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0224	0.024
Leishmania major	hypothetical protein, conserved	0.0043	0.0446	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0044	0.0478	0.0511
Brugia malayi	MH2 domain containing protein	0.0144	0.4552	0.4866
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.0279	0.0298
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0279	0.0298
Brugia malayi	hypothetical protein	0.0044	0.0478	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0446	0.0477
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0044	0.0478	0.0511
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0446	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0446	0.0477
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0107	0.3018	0.3226
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.052	0.0555
Loa Loa (eye worm)	acetylcholinesterase 1	0.0262	0.9354	1
Plasmodium falciparum	phd finger protein, putative	0.0033	0	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0067	0.1412	0.151
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0446	0.0477
Echinococcus multilocularis	carboxylesterase 5A	0.0262	0.9354	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0948	0.1013
Onchocerca volvulus		0.0044	0.0478	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0942	0.1007
Onchocerca volvulus		0.0044	0.0478	1
Onchocerca volvulus		0.0044	0.0478	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0446	0.0477
Brugia malayi	Carboxylesterase family protein	0.0044	0.0478	0.0511
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0446	0.0477
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0446	0.5
Echinococcus granulosus	acetylcholinesterase	0.0262	0.9354	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4552	0.4866
Echinococcus multilocularis	acetylcholinesterase	0.0262	0.9354	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0044	0.0478	0.0033
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4552	0.4866
Loa Loa (eye worm)	carboxylesterase	0.0262	0.9354	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0044	0.0478	1
Giardia lamblia	PHD finger protein 15	0.0033	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0942	0.1007
Brugia malayi	beta-lactamase family protein	0.0043	0.0446	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0446	0.0477
Toxoplasma gondii	ABC1 family protein	0.0043	0.0446	1
Loa Loa (eye worm)	hypothetical protein	0.0262	0.9354	1
Loa Loa (eye worm)	hypothetical protein	0.0262	0.9354	1
Echinococcus multilocularis	neuroligin	0.0044	0.0478	0.0511
Onchocerca volvulus		0.0043	0.0446	0.9333
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0446	0.0477
Schistosoma mansoni	hypothetical protein	0.0038	0.0224	0.024
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0044	0.0478	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0044	0.0478	0.0511
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0942	0.1007
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0942	0.1007
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0446	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0107	0.3018	0.3226
Brugia malayi	Carboxylesterase family protein	0.0262	0.9354	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Echinococcus granulosus	BC026374 protein S09 family	0.0044	0.0478	0.0511
Echinococcus granulosus	carboxylesterase 5A	0.0262	0.9354	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0478	0.0511
Brugia malayi	Carboxylesterase family protein	0.0044	0.0478	0.0511
Echinococcus granulosus	neuroligin	0.0044	0.0478	0.0511
Brugia malayi	beta-lactamase family protein	0.0043	0.0446	0.0477
Schistosoma mansoni	acetylcholinesterase	0.0044	0.0478	0.0511
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0446	0.0477
Onchocerca volvulus		0.0044	0.0478	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0044	0.0478	0.0511

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 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)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	9.285 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)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991]	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: CHEMBL1330974

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 1245668