TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.799 | Formula: C18H30BrClN2O3
H donors: 1 H acceptors: 0 LogP: 3.55 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CNCCCN2CCOCC2)c(cc1OC(C)C)Br.Cl
InChi: 1S/C18H29BrN2O3.ClH/c1-14(2)24-18-12-16(19)15(11-17(18)22-3)13-20-5-4-6-21-7-9-23-10-8-21;/h11-12,14,20H,4-10,13H2,1-3H3;1H
InChiKey: CRKWWPZEDFFIEA-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
Mus musculus	RAR-related orphan receptor gamma	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
Onchocerca volvulus		0.0043	0.1178	0.4436
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0141	0.053
Loa Loa (eye worm)	phosphatidylinositol 3	0.0018	0.0223	0.0839
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0478	0.267
Echinococcus multilocularis	peroxidasin	0.0083	0.2655	0.4473
Schistosoma mansoni	hypothetical protein	0.0016	0.0141	0.0237
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1178	0.1984
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1178	0.1984
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1178	0.4436
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0021	0.0346	0.1295
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0025	0.0478	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1178	0.4436
Brugia malayi	hypothetical protein	0.0083	0.2655	1
Brugia malayi	Peroxidasin	0.0083	0.2655	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1178	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1178	1
Entamoeba histolytica	hypothetical protein	0.0025	0.0478	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0837	0.3153
Brugia malayi	Animal haem peroxidase family protein	0.0083	0.2655	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1178	1
Brugia malayi	beta-lactamase	0.0043	0.1178	0.4436
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1437	0.5414
Echinococcus granulosus	geminin	0.017	0.5934	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0837	0.3153
Onchocerca volvulus	Peroxidasin homolog	0.0083	0.2655	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0141	0.0237
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0025	0.0478	0.18
Loa Loa (eye worm)	phosphatidylinositol 3	0.0018	0.0223	0.0839
Onchocerca volvulus	Dual oxidase homolog	0.0083	0.2655	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1437	0.5414
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0141	0.0237
Brugia malayi	Blistered cuticle protein 3	0.0083	0.2655	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0018	0.0223	0.0375
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0141	0.0237
Brugia malayi	beta-lactamase family protein	0.0043	0.1178	0.4436
Onchocerca volvulus		0.0043	0.1178	0.4436
Loa Loa (eye worm)	blistered cuticle protein 3	0.0083	0.2655	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1178	0.5
Onchocerca volvulus	Peroxidase homolog	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0141	0.053
Schistosoma mansoni	hypothetical protein	0.017	0.5934	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0141	0.053
Leishmania major	hypothetical protein, conserved	0.0043	0.1178	1
Giardia lamblia	GTOR	0.0018	0.0223	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0018	0.0223	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1178	0.4436
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0018	0.0223	0.0375
Schistosoma mansoni	hypothetical protein	0.0016	0.0141	0.0237
Schistosoma mansoni	hypothetical protein	0.0016	0.0141	0.0237
Onchocerca volvulus	Chorion peroxidase homolog	0.0083	0.2655	1
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0018	0.0224	0.0014
Brugia malayi	Animal haem peroxidase family protein	0.0083	0.2655	1
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1178	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0837	0.1411
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0018	0.0223	0.0375
Loa Loa (eye worm)	animal heme peroxidase	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0346	0.1305
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1178	0.4436
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0025	0.0478	0.267
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0018	0.0224	0.0014
Echinococcus granulosus	serine protein kinase ATM	0.0025	0.0478	0.0805
Loa Loa (eye worm)	hypothetical protein	0.005	0.1437	0.5414
Toxoplasma gondii	FATC domain-containing protein	0.0025	0.0478	0.267
Onchocerca volvulus	Peroxidasin homolog	0.0083	0.2655	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1178	0.1984
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1178	0.5
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0018	0.0223	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Brugia malayi	Animal haem peroxidase family protein	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1178	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1178	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0083	0.2655	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1178	0.4436
Trichomonas vaginalis	esterase, putative	0.0043	0.1178	1
Echinococcus multilocularis	serine protein kinase ATM	0.0025	0.0478	0.0805
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1178	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1178	0.4436
Echinococcus multilocularis	geminin	0.017	0.5934	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1178	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0141	0.053
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1178	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0018	0.0223	0.0375
Onchocerca volvulus	Peroxidase homolog	0.0083	0.2655	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1178	1
Schistosoma mansoni	hypothetical protein	0.017	0.5934	1
Schistosoma mansoni	peroxidasin	0.0083	0.2655	0.4473
Toxoplasma gondii	ABC1 family protein	0.0043	0.1178	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1178	0.1984
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1178	0.4436
Onchocerca volvulus		0.0083	0.2655	1
Mycobacterium ulcerans	lipase LipD	0.0043	0.1178	0.5
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0025	0.0478	0.267
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0018	0.0223	0.0839
Brugia malayi	beta-lactamase family protein	0.0043	0.1178	0.4436
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1178	1
Loa Loa (eye worm)	animal heme peroxidase	0.0083	0.2655	1
Schistosoma mansoni	peroxidasin	0.0083	0.2655	0.4473
Loa Loa (eye worm)	animal heme peroxidase	0.0083	0.2655	1
Brugia malayi	Animal haem peroxidase family protein	0.0083	0.2655	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0141	0.0237
Onchocerca volvulus		0.0083	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2655	1
Echinococcus granulosus	peroxidasin	0.0083	0.2655	0.4473
Onchocerca volvulus		0.0083	0.2655	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0018	0.0223	0.0839
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0141	0.0237
Brugia malayi	Animal haem peroxidase family protein	0.0083	0.2655	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1437	0.5414
Schistosoma mansoni	hypothetical protein	0.0016	0.0141	0.0237
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1178	0.4436
Echinococcus granulosus	GPCR family 2	0.0016	0.0141	0.0237
Onchocerca volvulus		0.0043	0.1178	0.4436
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1178	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1178	0.4436
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1178	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.7943 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 1.7783 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)	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)	89.1251 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
Homo sapiens	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: CHEMBL1587176

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 1452026