TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.026 | Formula: C28H32ClN3O2
H donors: 1 H acceptors: 1 LogP: 4.92 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COCc1cccc(c1)CN1CCC(CC1)N1C(=O)Nc2c(C1c1ccccc1)cccc2.Cl
InChi: 1S/C28H31N3O2.ClH/c1-33-20-22-9-7-8-21(18-22)19-30-16-14-24(15-17-30)31-27(23-10-3-2-4-11-23)25-12-5-6-13-26(25)29-28(31)32;/h2-13,18,24,27H,14-17,19-20H2,1H3,(H,29,32);1H
InChiKey: POHWKSUMXCESDX-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

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
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0093	0.1113
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1225	0.3797
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0518	0.1605
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0024	0.0044	0.053
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0025	0.0064	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0002	0.0007
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0076	0.0721	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0279	0.0279
Brugia malayi	MH2 domain containing protein	0.0138	0.1525	0.6613
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0093	0.1113
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0165	0.1875	0.1878
Loa Loa (eye worm)	cytochrome P450 family protein	0.0109	0.1145	0.3548
Schistosoma mansoni	hypothetical protein	0.0195	0.2252	0.2255
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0374	0.4011
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0093	0.1291
Schistosoma mansoni	hypothetical protein	0.0033	0.0165	0.0166
Schistosoma mansoni	inositol monophosphatase	0.0085	0.0837	0.0838
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0264	0.3143	0.3143
Brugia malayi	Inositol-1	0.0085	0.0837	0.3629
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0085	0.0837	0.5
Trichomonas vaginalis	inositol monophosphatase, putative	0.0085	0.0837	1
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0093	0.1113
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0115	0.1225	1
Echinococcus multilocularis	microtubule associated protein 2	0.0792	0.9987	0.9987
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0165	0.0717
Echinococcus multilocularis	expressed conserved protein	0.0108	0.1135	0.1135
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0427	0.185
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0025	0.0064	0.0762
Loa Loa (eye worm)	hypothetical protein	0.027	0.3227	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0374	0.0374
Echinococcus granulosus	microtubule associated protein 2	0.0792	0.9987	1
Loa Loa (eye worm)	hypothetical protein	0.0199	0.2307	0.7149
Echinococcus multilocularis	Niemann Pick C1 protein	0.0165	0.1865	0.1865
Schistosoma mansoni	hypothetical protein	0.0195	0.2252	0.2255
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0093	0.1291
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0002	0.0007
Plasmodium falciparum	flap endonuclease 1	0.0025	0.0064	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0002	0.0007
Echinococcus granulosus	flap endonuclease 1	0.0025	0.0064	0.0064
Entamoeba histolytica	hypothetical protein	0.0042	0.0279	0.1853
Brugia malayi	CHE-14 protein	0.0049	0.0374	0.1621
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0085	0.0837	0.6658
Brugia malayi	Flap endonuclease-1	0.0025	0.0064	0.0276
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0093	0.1113
Schistosoma mansoni	hypothetical protein	0.0042	0.0279	0.0279
Echinococcus granulosus	expressed conserved protein	0.0108	0.1135	0.1136
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0025	0.0064	0.0762
Echinococcus multilocularis	flap endonuclease 1	0.0025	0.0064	0.0064
Schistosoma mansoni	hypothetical protein	0.0048	0.0351	0.0351
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0093	0.1113
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0085	0.0837	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	0.1525	0.4728
Echinococcus multilocularis	inositol monophosphatase 1	0.0085	0.0837	0.0837
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0374	0.0374
Echinococcus granulosus	Niemann Pick C1 protein	0.0115	0.1225	0.1227
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0085	0.0837	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0365	0.1132
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0085	0.0837	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	0.1525	0.4728
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0117	0.1248	0.125
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0374	0.1159
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0085	0.0837	1
Schistosoma mansoni	microtubule-associated protein tau	0.0792	0.9987	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0427	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0246	0.2916	0.9038
Schistosoma mansoni	flap endonuclease-1	0.0023	0.0032	0.0032
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0002	0.0028
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0427	0.0427
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0374	0.1159
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0427	0.0427
Echinococcus multilocularis	protein patched	0.0049	0.0374	0.0374
Plasmodium vivax	flap endonuclease 1, putative	0.0025	0.0064	1
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0464	0.0464
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0199	0.2307	1
Onchocerca volvulus		0.0028	0.0093	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0093	0.0404
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0165	0.1875	0.1875
Loa Loa (eye worm)	inositol-1	0.0085	0.0837	0.2594
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0427	0.0427
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0365	0.1583
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0093	0.0253
Entamoeba histolytica	hypothetical protein	0.0042	0.0279	0.1853
Echinococcus granulosus	inositol monophosphatase 1	0.0085	0.0837	0.0838
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0085	0.0837	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0351	0.0351
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0093	0.1113
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0279	0.0279
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0093	0.0404
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0085	0.0837	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0093	0.1113
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0093	0.0253
Schistosoma mansoni	hypothetical protein	0.0048	0.0351	0.0351
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0002	0.5
Schistosoma mansoni	patched 1	0.0049	0.0374	0.0374
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0374	0.0374
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0427	0.0427
Brugia malayi	Cytochrome P450 family protein	0.0109	0.1145	0.4964
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0093	0.1291
Echinococcus granulosus	Niemann Pick C1 protein	0.0165	0.1865	0.1867
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0002	0.0007
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0076	0.0721	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0093	0.0289
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0093	0.1113
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0024	0.0044	0.0615
Echinococcus multilocularis	Niemann Pick C1 protein	0.0115	0.1225	0.1225
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0093	0.1113
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0173	0.1968	0.1971
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0093	0.0404
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0085	0.0837	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0427	0.0427
Echinococcus granulosus	geminin	0.0195	0.2252	0.2255
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0093	0.1113
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0165	0.0513
Entamoeba histolytica	hypothetical protein	0.0042	0.0279	0.1853
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0093	0.1291
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0427	0.0427
Schistosoma mansoni	hypothetical protein	0.0048	0.0351	0.0351
Loa Loa (eye worm)	flap endonuclease-1	0.0025	0.0064	0.0198
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0093	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0002	0.0007
Echinococcus multilocularis	geminin	0.0195	0.2252	0.2252
Giardia lamblia	Flap structure-specific endonuclease	0.0025	0.0064	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0115	0.1225	0.5311
Brugia malayi	hypothetical protein	0.0042	0.0279	0.1209
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0279	0.0279
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0427	0.1323
Schistosoma mansoni	inositol monophosphatase	0.0085	0.0837	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0093	0.0289
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0025	0.0064	0.0762
Entamoeba histolytica	hypothetical protein	0.0042	0.0279	0.1853
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0093	0.0289
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0085	0.0837	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0093	0.1113
Loa Loa (eye worm)	hypothetical protein	0.0179	0.2051	0.6358
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0002	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
IC30 (binding)	= 0.49 uM	Inhibitory activity against Sodium/Calcium exchanger in isolated guinea pig left atria	ChEMBL.	16249082

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: CHEMBL535382

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 1029066