TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.889 | Formula: C22H23ClN3O3-
H donors: 2 H acceptors: 1 LogP: 3.64 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NCCOc1ccc2c(c1)Cc1c2nc2c3c1CCNc3c(c(c2)OC)OC.[Cl-]
InChi: 1S/C22H23N3O3.ClH/c1-26-18-11-17-19-15(5-7-24-21(19)22(18)27-2)16-10-12-9-13(28-8-6-23)3-4-14(12)20(16)25-17;/h3-4,9,11,24H,5-8,10,23H2,1-2H3;1H/p-1
InChiKey: PSOLBZOGHLQEPP-UHFFFAOYSA-M

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
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.0049	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0324	0.0758
Leishmania major	glycerol uptake protein, putative	0.0153	0.0284	0.063
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.0049	0.0039
Toxoplasma gondii	hypothetical protein	0.0153	0.0284	0.0274
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0164	0.0316	0.3788
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0153	0.0284	0.0663
Mycobacterium ulcerans	dihydropteroate synthase 2 FolP2	0.1429	0.3893	0.3863
Trypanosoma cruzi	glycerol uptake protein, putative	0.0153	0.0284	0.3397
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0153	0.0284	0.0663
Trichomonas vaginalis	glucosylceramidase, putative	0.0303	0.0708	1
Mycobacterium tuberculosis	Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2)	0.1429	0.3893	0.3863
Leishmania major	glycerol uptake protein, putative	0.0153	0.0284	0.063
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0153	0.0284	0.5
Brugia malayi	MBOAT family protein	0.0153	0.0284	0.4009
Schistosoma mansoni	serine/threonine protein kinase	0.0294	0.0683	0.1595
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0153	0.0284	0.0663
Schistosoma mansoni	hypothetical protein	0.0053	0.0001	0.0002
Echinococcus multilocularis	survival motor neuron protein 1	0.0272	0.0621	0.145
Trypanosoma cruzi	glycerol uptake protein, putative	0.0153	0.0284	0.3397
Brugia malayi	latrophilin 2 splice variant baaae	0.0114	0.0175	0.2466
Leishmania major	methionine synthase, putative	0.1429	0.3893	1
Schistosoma mansoni	hypothetical protein	0.0153	0.0284	0.0663
Trypanosoma cruzi	GUP1, putative	0.0153	0.0284	0.3397
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0284	0.0663
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0053	0.0001	0.0002
Entamoeba histolytica	hypothetical protein	0.0153	0.0284	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0049	0.0114
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0303	0.0708	0.1653
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0041	0.0488
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0153	0.0284	0.0663
Trichomonas vaginalis	CMGC family protein kinase	0.0294	0.0683	0.9412
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0057	0.0134
Brugia malayi	MBOAT family protein	0.0153	0.0284	0.4009
Brugia malayi	MBOAT family protein	0.0153	0.0284	0.4009
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.0057	0.081
Mycobacterium ulcerans	B12-dependent methionine synthase	0.1429	0.3893	0.3863
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061	0.0025	0.029
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0153	0.0284	0.0663
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0153	0.0284	0.0663
Brugia malayi	diacylglycerol acyltransferase	0.0153	0.0284	0.4009
Trypanosoma brucei	glycerol uptake protein, putative	0.0153	0.0284	0.3058
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.0049	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0284	0.0663
Echinococcus granulosus	GPCR family 2	0.0053	0.0001	0.0002
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.0057	0.0134
Loa Loa (eye worm)	MBOAT family protein	0.0153	0.0284	0.0663
Echinococcus granulosus	survival motor neuron protein 1	0.0272	0.0621	0.145
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Mycobacterium ulcerans	hypothetical protein	0.0183	0.0369	0.0322
Loa Loa (eye worm)	hhat protein	0.0153	0.0284	0.0663
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0153	0.0284	0.0663
Brugia malayi	Protein kinase domain containing protein	0.0294	0.0683	0.9648
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0041	0.0488
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0153	0.0284	0.0663
Brugia malayi	TAR-binding protein	0.0073	0.0057	0.081
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.0049	0.0019
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Schistosoma mansoni	zinc finger protein	0.0153	0.0284	0.0663
Leishmania major	mitochondrial DNA polymerase beta	0.0348	0.0834	0.2059
Echinococcus granulosus	sterol O acyltransferase 1	0.1566	0.4281	1
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0153	0.0284	0.0274
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0153	0.0284	0.0663
Trichomonas vaginalis	CMGC family protein kinase	0.0294	0.0683	0.9412
Brugia malayi	Latrophilin receptor protein 2	0.0053	0.0001	0.0012
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0057	0.0134
Loa Loa (eye worm)	hypothetical protein	0.1413	0.3849	0.8989
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0153	0.0284	0.0663
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Trypanosoma cruzi	glycerol uptake protein, putative	0.0153	0.0284	0.3397
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0183	0.0369	0.0322
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0049	0.0114
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0153	0.0284	0.0663
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.0057	0.0134
Onchocerca volvulus		0.0153	0.0284	0.4086
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0153	0.0284	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0175	0.0408
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.0057	0.0134
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0053	0.0001	0.0002
Trichomonas vaginalis	CMGC family protein kinase	0.0294	0.0683	0.9412
Loa Loa (eye worm)	MBOAT family protein	0.0153	0.0284	0.0663
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0153	0.0284	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0153	0.0284	0.3058
Brugia malayi	hypothetical protein	0.0272	0.0621	0.8771
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0153	0.0284	0.0663
Onchocerca volvulus		0.0294	0.0683	1
Leishmania major	glycerol uptake protein, putative	0.0153	0.0284	0.063
Entamoeba histolytica	vacuolar protein sorting 26	0.0153	0.0284	0.5
Echinococcus granulosus	CDC7 cell division cycle 7	0.0294	0.0683	0.1595
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0153	0.0284	0.0663
Brugia malayi	MBOAT family protein	0.0153	0.0284	0.4009
Schistosoma mansoni	hypothetical protein	0.0114	0.0175	0.0408
Entamoeba histolytica	hypothetical protein, conserved	0.0153	0.0284	0.5
Leishmania major	glycerol uptake protein, putative	0.0153	0.0284	0.063
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0008	0.0115
Treponema pallidum	alginate O-acetylation protein (algI)	0.0153	0.0284	0.5
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0153	0.0284	0.0663
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0164	0.0316	0.3469
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0167	0.0324	0.4582
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0153	0.0284	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0153	0.0284	0.0663
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.006	0.002	0.0227
Brugia malayi	RNA binding protein	0.0073	0.0057	0.081
Brugia malayi	MBOAT family protein	0.0153	0.0284	0.4009
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0057	0.0134
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	0.3588	1	1
Leishmania major	glycerol uptake protein, putative	0.0153	0.0284	0.063
Giardia lamblia	Kinase, CDC7	0.0294	0.0683	0.5
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0621	0.145
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0303	0.0708	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0303	0.0708	1
Echinococcus granulosus	tar DNA binding protein	0.0073	0.0057	0.0134
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0167	0.0324	0.0758
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	0.3588	1	1
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0008	0.0019
Trichomonas vaginalis	glucosylceramidase, putative	0.0303	0.0708	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0153	0.0284	0.0663
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0041	0.0488
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0348	0.0834	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0053	0.0001	0.0002
Onchocerca volvulus	Glucosylceramidase homolog	0.0199	0.0413	0.6004
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0153	0.0284	0.0663
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0348	0.0834	1
Schistosoma mansoni	hypothetical protein	0.0053	0.0001	0.0002
Loa Loa (eye worm)	RNA binding protein	0.0073	0.0057	0.0134
Trichomonas vaginalis	glucosylceramidase, putative	0.0303	0.0708	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.1566	0.4281	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0057	0.0134
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0153	0.0284	0.0663
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0348	0.0834	1
Trypanosoma cruzi	GUP1, putative	0.0153	0.0284	0.3397
Schistosoma mansoni	hypothetical protein	0.0056	0.0008	0.0019
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0153	0.0284	0.0663
Echinococcus multilocularis	GPCR, family 2	0.0053	0.0001	0.0002
Brugia malayi	Hhat protein	0.0153	0.0284	0.4009
Loa Loa (eye worm)	hhat protein	0.0153	0.0284	0.0663
Schistosoma mansoni	hypothetical protein	0.0053	0.0001	0.0002
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0053	0.0001	0.0012
Trichomonas vaginalis	glucosylceramidase, putative	0.0199	0.0413	0.3052
Trichomonas vaginalis	glucosylceramidase, putative	0.0303	0.0708	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0053	0.0001	0.0002
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0933	0.2491	0.5818
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0057	0.0134
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0153	0.0284	0.0663
Loa Loa (eye worm)	hypothetical protein	0.1566	0.4281	1
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0153	0.0284	0.0663
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0153	0.0284	0.0663
Trypanosoma cruzi	cruzipain precursor, putative	0.0067	0.0041	0.0488
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	0.3588	1	1
Echinococcus multilocularis	sterol O acyltransferase 1	0.1566	0.4281	1
Toxoplasma gondii	dihydropteroate synthase	0.3588	1	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0164	0.0316	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0001	0.0002
Loa Loa (eye worm)	CDC7 protein kinase	0.0294	0.0683	0.1595
Trichomonas vaginalis	glucosylceramidase, putative	0.0303	0.0708	1
Loa Loa (eye worm)	MBOAT family protein	0.0153	0.0284	0.0663
Mycobacterium leprae	Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1)	0.3588	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0209	0.0444	0.3766
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0053	0.0001	0.0002
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0167	0.0324	0.4582
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0284	0.0663
Schistosoma mansoni	hypothetical protein	0.0053	0.0001	0.0002
Echinococcus multilocularis	CDC7 cell division cycle 7	0.0294	0.0683	0.1595
Leishmania major	hypothetical protein, conserved	0.0153	0.0284	0.063
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0153	0.0284	0.0274
Trichomonas vaginalis	glucosylceramidase, putative	0.0209	0.0444	0.3766
Onchocerca volvulus		0.0294	0.0683	1
Mycobacterium tuberculosis	Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1)	0.3588	1	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0153	0.0284	0.0663

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta Tm (binding)	= 14.8 degrees C	Relative DNA binding affinity was determined as difference in melting temperature (delta Tm) with the polynucleotide Poly (dAT)2 complex and alone Poly (dAT)2	ChEMBL.	15214793
IC50 (functional)	> 1 uM	Cytotoxicity towards human prostate cancer PC 3 cell line was determined	ChEMBL.	15214793
K app (binding)	= 5140000 M-1	Apparent binding constant with polynucleotide Poly (dAT)2 complex measured by fluorescence assay	ChEMBL.	15214793

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: 299744

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 210997