TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 614.518 | Formula: C27H37Cl2N5O7
H donors: 6 H acceptors: 8 LogP: 3.22 Rotable bonds: 7
Rule of 5 violations (Lipinski): 3
SMILES: CN(CC(CNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)(C)C)C.Cl
InChi: 1S/C27H36ClN5O7.ClH/c1-26(2,10-32(3)4)9-30-25-20(36)15-12(23(28)31-25)7-11-8-13-17(33(5)6)19(35)16(24(29)39)22(38)27(13,40)21(37)14(11)18(15)34;/h11,13,17,35-37,40H,7-10H2,1-6H3,(H2,29,39)(H,30,31);1H/t11-,13-,17-,27-;/m0./s1
InChiKey: RHIHOANFVDIJCI-XLIXCROOSA-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
Trichomonas vaginalis	conserved hypothetical protein	0.0415	0.4577	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0223	0.1667	0.1206
Schistosoma mansoni	hypothetical protein	0.0148	0.0524	0.1144
Schistosoma mansoni	fusion	0.0148	0.0524	0.1144
Leishmania major	hypothetical protein, conserved	0.0148	0.0524	0.5
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0148	0.0524	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0524	0.1144
Leishmania major	hypothetical protein, conserved	0.0148	0.0524	0.5
Onchocerca volvulus		0.0148	0.0524	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0524	0.1144
Leishmania major	hypothetical protein, conserved	0.0148	0.0524	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0148	0.0524	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0148	0.0524	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0524	0.1144
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0148	0.0524	0.5
Schistosoma mansoni	brg-1 associated factor	0.0415	0.4577	1
Leishmania major	hypothetical protein, conserved	0.0148	0.0524	0.5
Echinococcus multilocularis	tumor protein p63	0.0773	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0415	0.4577	0.4278
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0415	0.4577	0.4278
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0415	0.4577	1
Trypanosoma brucei	hypothetical protein, conserved	0.0148	0.0524	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0148	0.0524	0.5
Loa Loa (eye worm)	brahma associated protein	0.0415	0.4577	1
Onchocerca volvulus		0.0148	0.0524	0.1144
Chlamydia trachomatis	SWIB complex protein	0.0415	0.4577	0.5
Schistosoma mansoni	hypothetical protein	0.0415	0.4577	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0415	0.4577	0.4278
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0415	0.4577	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0148	0.0524	0.5
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0524	0.1144
Brugia malayi	SWIB/MDM2 domain containing protein	0.0415	0.4577	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0148	0.0524	0.5
Schistosoma mansoni	RNA binding protein	0.0148	0.0524	0.1144
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0148	0.0524	0.5
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0415	0.4577	1
Onchocerca volvulus		0.0148	0.0524	0.1144
Echinococcus multilocularis	G protein coupled receptor 139	0.0223	0.1667	0.1206
Brugia malayi	brahma associated protein 60 kDa	0.0415	0.4577	1
Chlamydia trachomatis	DNA topoisomerase I	0.0415	0.4577	0.5
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0415	0.4577	0.5
Schistosoma mansoni	neuropeptide receptor	0.0223	0.1667	0.3641
Brugia malayi	brahma associated protein 60 kDa	0.0415	0.4577	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0415	0.4577	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0415	0.4577	0.4278
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0148	0.0524	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0415	0.4577	0.4278
Onchocerca volvulus		0.0148	0.0524	0.1144
Schistosoma mansoni	hypothetical protein	0.0415	0.4577	1
Onchocerca volvulus		0.0415	0.4577	1
Leishmania major	hypothetical protein, conserved	0.0148	0.0524	0.5
Schistosoma mansoni	hypothetical protein	0.0415	0.4577	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0524	0.1144
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0148	0.0524	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0148	0.0524	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0415	0.4577	0.5
Echinococcus granulosus	neuropeptide receptor	0.0223	0.1667	0.1206
Trypanosoma cruzi	hypothetical protein, conserved	0.0148	0.0524	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0148	0.0524	0.5
Schistosoma mansoni	zinc finger protein	0.0148	0.0524	0.1144
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0415	0.4577	1
Trypanosoma brucei	hypothetical protein, conserved	0.0148	0.0524	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0415	0.4577	0.4278
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0148	0.0524	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.7 ug ml-1	Inhibition of protein synthesis in Escherichia coli S30 extract by coupled transcription/translation assay	ChEMBL.	21302930
MIC (functional)	= 0.5 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 by CLSI M07-A8 method	ChEMBL.	21302930
MIC (functional)	= 0.5 ug ml-1	Antibacterial activity against Escherichia coli by CLSI M07-A8 method	ChEMBL.	21302930
MIC (functional)	= 8 ug ml-1	Antibacterial activity against tetracycline-resistant Escherichia coli isolate 155 harboring tet(A) gene by CLSI M07-A8 method	ChEMBL.	21302930
MIC50 (functional)	= 1 ug ml-1	Antibacterial activity against Escherichia coli by CLSI M07-A8 method	ChEMBL.	21302930
MIC90 (functional)	= 4 ug ml-1	Antibacterial activity against Escherichia coli by CLSI M07-A8 method	ChEMBL.	21302930
PD50 (functional)	= 17 mg kg-1	Antibacterial activity against Escherichia coli ATCC 25922 infected in iv dosed mouse septicemia model assessed as mouse protection after 48 hrs	ChEMBL.	21302930

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Escherichia coli	ChEMBL23	21302930

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: CHEMBL1689767

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1493757