TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 585.089 | Formula: C34H33ClN2O5
H donors: 0 H acceptors: 2 LogP: 5.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(/C=C/2\OC(=O)C=C2CN2CC/C(=C/3\c4ccc(cc4CCc4c3nccc4)Cl)/CC2)cc(c1OC)OC
InChi: 1S/C34H33ClN2O5/c1-39-29-16-21(17-30(40-2)34(29)41-3)15-28-25(19-31(38)42-28)20-37-13-10-22(11-14-37)32-27-9-8-26(35)18-24(27)7-6-23-5-4-12-36-33(23)32/h4-5,8-9,12,15-19H,6-7,10-11,13-14,20H2,1-3H3/b28-15-
InChiKey: KDXHUERBOUXECI-MBTHVWNTSA-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
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0091	0.5
Onchocerca volvulus		0.0081	0.7363	1
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0024	0.0654	0.0774
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.4611	0.4611
Brugia malayi	AMP-binding enzyme family protein	0.0081	0.7363	0.7363
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0024	0.0654	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.4962	0.4962
Toxoplasma gondii	propionate-CoA ligase	0.0024	0.0654	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0654	0.0774
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.5362	0.5362
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0024	0.0654	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0081	0.7363	1
Leishmania major	acetyl-CoA synthetase, putative	0.0024	0.0654	0.0774
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0091	0.0091
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0654	0.0774
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0081	0.7363	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0103	1	1
Schistosoma mansoni	acetyl-CoA synthetase	0.0024	0.0654	0.0654
Mycobacterium ulcerans	acyl-CoA synthetase	0.0081	0.7363	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0024	0.0654	0.0774
Plasmodium falciparum	acyl-CoA synthetase	0.006	0.4962	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.7363	0.7363
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0091	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.2477	0.2477
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0024	0.0654	0.0774
Brugia malayi	RNA binding protein	0.0064	0.5362	0.5362
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Echinococcus granulosus	tar DNA binding protein	0.0064	0.5362	0.5362
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0024	0.0654	0.0774
Schistosoma mansoni	ap endonuclease	0.0019	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0081	0.7363	0.7363
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0024	0.0654	0.0774
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0654	0.0774
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0024	0.0654	0.0654
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0024	0.0654	0.0774
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0091	0.0091
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0024	0.0654	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0091	0.0091
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.006	0.4962	0.5
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0024	0.0654	0.0654
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0057	0.4574	0.6165
Brugia malayi	TAR-binding protein	0.0064	0.5362	0.5362
Brugia malayi	AMP-binding enzyme family protein	0.0081	0.7363	0.7363
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.4611	0.4611
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0081	0.7363	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0103	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0024	0.0654	0.0774
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.4962	0.4962
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0024	0.0654	0.0774
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0081	0.7363	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0654	0.0774
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0081	0.7363	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0024	0.0654	0.0774
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0057	0.4574	0.6165
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0024	0.0654	0.0774
Trichomonas vaginalis	antibiotic synthetase, putative	0.0024	0.0654	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0081	0.7363	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0654	0.0654
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.5362	0.5362
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0081	0.7363	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.006	0.4962	1
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0024	0.0654	0.0654
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0024	0.0654	0.1156
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0654	0.0654
Loa Loa (eye worm)	hypothetical protein	0.006	0.4962	0.4962
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.006	0.4962	0.6698
Mycobacterium ulcerans	hypothetical protein	0.0081	0.7363	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.5362	0.5362
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0091	0.0091
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0057	0.4574	0.6165
Trichomonas vaginalis	antibiotic synthetase, putative	0.0024	0.0654	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0103	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0654	0.0654
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0024	0.0654	0.1156
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0081	0.7363	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0024	0.0654	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0081	0.7363	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0654	0.0654
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0081	0.7363	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.5362	0.5362
Schistosoma mansoni	hypothetical protein	0.0039	0.2477	0.2477
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0024	0.0654	0.0774
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0081	0.7363	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0091	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0103	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.006	0.4962	0.6698
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0024	0.0654	1
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.002	0.0267	0.0241
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0024	0.0654	0.0774
Leishmania major	4-coumarate:coa ligase-like protein	0.0081	0.7363	1
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0024	0.0654	0.0654
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0057	0.4574	0.6165
Loa Loa (eye worm)	hypothetical protein	0.006	0.4962	0.4962
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0024	0.0654	0.0654
Loa Loa (eye worm)	oxidoreductase	0.0024	0.0654	0.0654
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0024	0.0654	0.0774
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0039	0.2477	0.2477
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0024	0.0654	0.0774
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Leishmania major	4-coumarate:coa ligase-like protein	0.0081	0.7363	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.4962	0.4962
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0024	0.0654	0.0774
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0024	0.0654	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.5362	0.5362
Mycobacterium ulcerans	acyl-CoA synthetase	0.0081	0.7363	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0654	0.0774
Leishmania major	acetyl-CoA synthetase, putative	0.0024	0.0654	0.0774
Loa Loa (eye worm)	RNA binding protein	0.0064	0.5362	0.5362
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0103	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.5362	0.5362
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0024	0.0654	1
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0024	0.0654	0.0654
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0091	0.0091
Brugia malayi	AMP-binding enzyme family protein	0.0081	0.7363	0.7363
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0024	0.0654	0.0774
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.5362	0.5362
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.5362	0.5362
Loa Loa (eye worm)	hypothetical protein	0.0081	0.7363	0.7363
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0024	0.0654	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4611	0.4611
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0654	0.0654
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0654	0.0774
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0081	0.7363	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0654	0.0654
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.5362	0.5362
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.4611	0.4611
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0024	0.0654	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0081	0.7363	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 4.23 %	Antagonist activity at histamine H1 receptor in Dunkin-Hartley guinea pig ileum assessed as inhibition of histamine-induced contractions at 3 umol/L	ChEMBL.	20110173
Inhibition (functional)	= 32.89 %	Antagonist activity at histamine H1 receptor in Dunkin-Hartley guinea pig ileum assessed as inhibition of histamine-induced contractions at 10 umol/L	ChEMBL.	20110173
Inhibition (functional)	= 52.8 %	Antagonist activity at histamine H1 receptor in Dunkin-Hartley guinea pig ileum assessed as inhibition of histamine-induced contractions at 30 umol/L	ChEMBL.	20110173

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: CHEMBL591307

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1089489