TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.364 | Formula: C24H23Cl2N3O2
H donors: 0 H acceptors: 2 LogP: 4.63 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)[C@@H](c1cccnc1Cl)OC1CN(C1)C(=O)N(Cc1ccccc1)C
InChi: 1S/C24H23Cl2N3O2/c1-28(14-17-6-3-2-4-7-17)24(30)29-15-20(16-29)31-22(18-9-11-19(25)12-10-18)21-8-5-13-27-23(21)26/h2-13,20,22H,14-16H2,1H3/t22-/m0/s1
InChiKey: UQMBLWHHTBIECZ-QFIPXVFZSA-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
Homo sapiens	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References
Homo sapiens	fatty acid amide hydrolase	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References
Rattus norvegicus	Anandamide amidohydrolase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus multilocularis	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma mansoni	amidase	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma japonicum	ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Get druggable targets OG5_127783	All targets in OG5_127783
Schistosoma mansoni	fatty-acid amide hydrolase	Get druggable targets OG5_127783	All targets in OG5_127783
Brugia malayi	amidase	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus granulosus	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus multilocularis	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Echinococcus granulosus	fatty acid amide hydrolase 1	Get druggable targets OG5_127783	All targets in OG5_127783
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W)	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783
Candida albicans	hypothetical protein	Get druggable targets OG5_127783	All targets in OG5_127783

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Anandamide amidohydrolase	579 aa	539 aa	34.7 %
Schistosoma japonicum	Fatty-acid amide hydrolase 1, putative	Anandamide amidohydrolase	579 aa	499 aa	24.6 %
Leishmania major	hypothetical protein, conserved	fatty acid amide hydrolase	579 aa	471 aa	26.5 %
Echinococcus multilocularis	fatty acid amide hydrolase 1	Anandamide amidohydrolase	579 aa	470 aa	28.3 %
Echinococcus granulosus	fatty acid amide hydrolase 1	Anandamide amidohydrolase	579 aa	470 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.1171	0.0801	0.4023
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Onchocerca volvulus		0.0441	0.0074	0.0378
Toxoplasma gondii	kringle domain-containing protein	0.1171	0.0801	0.2611
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Leishmania major	hypothetical protein, conserved	0.1171	0.0801	1
Toxoplasma gondii	MAPEG family protein	0.2321	0.1947	0.6727
Mycobacterium tuberculosis	Urease gamma subunit UreA (urea amidohydrolase)	0.0865	0.0496	0.0206
Echinococcus multilocularis	tfiia large subunit	0.044	0.0072	0.0043
Toxoplasma gondii	PAN domain-containing protein	0.3235	0.2859	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.1171	0.0801	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0417	0.005	0.0104
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.2321	0.1947	0.1924
Loa Loa (eye worm)	trypsin family protein	0.0397	0.003	0.0031
Brugia malayi	Trypsin family protein	0.1577	0.1206	0.118
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Loa Loa (eye worm)	hypothetical protein	0.0397	0.003	0.0031
Loa Loa (eye worm)	PAN domain-containing protein	0.0441	0.0074	0.0076
Loa Loa (eye worm)	PAN domain-containing protein	0.0441	0.0074	0.0076
Mycobacterium ulcerans	urease subunit gamma	0.0865	0.0496	0.3294
Mycobacterium ulcerans	putative regulatory protein	0.0845	0.0476	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0397	0.003	0.0031
Echinococcus granulosus	microsomal glutathione S transferase 3	0.2321	0.1947	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Onchocerca volvulus		0.0441	0.0074	0.0378
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Mycobacterium leprae	conserved hypothetical protein	0.0845	0.0476	0.5
Loa Loa (eye worm)	hypothetical protein	0.1171	0.0801	0.0828
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Echinococcus granulosus	tfiia large subunit	0.044	0.0072	0.0043
Echinococcus granulosus	enteropeptidase	0.0551	0.0184	0.0155
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Toxoplasma gondii	hypothetical protein	0.0845	0.0476	0.1444
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0551	0.0184	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Onchocerca volvulus		0.0441	0.0074	0.0378
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0551	0.0184	0.0803
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.1171	0.0801	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Onchocerca volvulus		0.1577	0.1206	1
Loa Loa (eye worm)	hypothetical protein	0.0397	0.003	0.0031
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Schistosoma mansoni	tfiia large subunit	0.044	0.0072	0.0222
Onchocerca volvulus		0.0441	0.0074	0.0378
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Onchocerca volvulus		0.0441	0.0074	0.0378
Loa Loa (eye worm)	hypothetical protein	0.0503	0.0135	0.0139
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Onchocerca volvulus		0.0441	0.0074	0.0378
Plasmodium falciparum	cysteine repeat modular protein 1	0.1171	0.0801	1
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Loa Loa (eye worm)	hypothetical protein	1.0074	0.9675	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1171	0.0801	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.1171	0.0801	0.0774
Echinococcus granulosus	tfiia large subunit	0.044	0.0072	0.0043
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1577	0.1206	0.6133
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0845	0.0476	0.3153
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Toxoplasma gondii	hypothetical protein	0.0845	0.0476	0.1444
Toxoplasma gondii	PAN domain-containing protein	0.3235	0.2859	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Mycobacterium ulcerans	putative regulatory protein	0.0845	0.0476	0.3153
Onchocerca volvulus		0.1171	0.0801	0.656
Brugia malayi	Protein kinase domain containing protein	0.1171	0.0801	0.0774
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Echinococcus multilocularis	tissue type plasminogen activator	0.1171	0.0801	0.0774
Echinococcus granulosus	expressed conserved protein	0.0469	0.0102	0.0072
Loa Loa (eye worm)	TK/ROR protein kinase	0.1171	0.0801	0.0828
Trichomonas vaginalis	conserved hypothetical protein	0.1171	0.0801	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Loa Loa (eye worm)	hypothetical protein	0.0397	0.003	0.0031
Echinococcus granulosus	Mastin	0.0551	0.0184	0.0155
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.1171	0.0801	0.0774
Brugia malayi	Transcription factor IIA, alpha/beta subunit family protein	0.044	0.0072	0.0043
Loa Loa (eye worm)	transcription factor IIA	0.044	0.0072	0.0075
Loa Loa (eye worm)	hypothetical protein	0.1577	0.1206	0.1246
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Mycobacterium tuberculosis	Urease beta subunit UreB (urea amidohydrolase)	0.0865	0.0496	0.0206
Onchocerca volvulus		0.0441	0.0074	0.0378
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.1171	0.0801	0.4023
Mycobacterium ulcerans	urease subunit alpha	0.1818	0.1446	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Onchocerca volvulus		0.0503	0.0135	0.0896
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.1171	0.0801	1
Schistosoma mansoni	microsomal glutathione s-transferase	0.2321	0.1947	1
Mycobacterium ulcerans	urease subunit beta UreB	0.0865	0.0496	0.3294
Onchocerca volvulus		0.0441	0.0074	0.0378
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Loa Loa (eye worm)	PAN domain-containing protein	0.0441	0.0074	0.0076
Loa Loa (eye worm)	hypothetical protein	0.1577	0.1206	0.1246
Mycobacterium tuberculosis	Urease alpha subunit UreC (urea amidohydrolase)	0.1818	0.1446	1
Echinococcus granulosus	tissue type plasminogen activator	0.1171	0.0801	0.0774
Onchocerca volvulus		0.118	0.081	0.6638
Brugia malayi	Muscle positioning protein 4	0.0503	0.0135	0.0106
Echinococcus multilocularis	Mastin	0.0551	0.0184	0.0155
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Toxoplasma gondii	hypothetical protein	0.0845	0.0476	0.1444
Loa Loa (eye worm)	PAN domain-containing protein	0.0441	0.0074	0.0076
Onchocerca volvulus		0.0441	0.0074	0.0378
Loa Loa (eye worm)	PAN domain-containing protein	0.0441	0.0074	0.0076
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.1171	0.0801	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0551	0.0184	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0397	0.003	0.0031
Onchocerca volvulus		0.0441	0.0074	0.0378
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Echinococcus multilocularis	enteropeptidase	0.0551	0.0184	0.0155
Loa Loa (eye worm)	hypothetical protein	0.1171	0.0801	0.0828
Toxoplasma gondii	GAF domain-containing protein	0.0845	0.0476	0.1444
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.2321	0.1947	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.1171	0.0801	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Onchocerca volvulus		0.0441	0.0074	0.0378
Brugia malayi	Kringle domain containing protein	0.1171	0.0801	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0441	0.0074	0.0076
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.1171	0.0801	0.5
Schistosoma mansoni	hypothetical protein	0.1171	0.0801	0.4023
Echinococcus multilocularis	expressed conserved protein	0.0469	0.0102	0.0072
Schistosoma mansoni	tfiia large subunit	0.044	0.0072	0.0222
Loa Loa (eye worm)	hypothetical protein	0.9229	0.8833	0.913
Brugia malayi	PAN domain containing protein	0.0441	0.0074	0.0045
Echinococcus multilocularis	tfiia large subunit	0.044	0.0072	0.0043
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.1171	0.0801	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1606	0.1235	0.6283

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.094 uM	Inhibition of rat FAAH using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry	ChEMBL.	22209458
IC50 (binding)	= 0.887 uM	Inhibition of human FAAH expressed in CHO cells using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry	ChEMBL.	22209458
Ki (binding)	= 249 nM	Displacement of [3H]SR141716A from human CB1 receptor	ChEMBL.	22209458
Ki (binding)	= 4021 nM	Displacement of [3H]CP55940 from human CB2 receptor	ChEMBL.	22209458

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: CHEMBL1952280

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 1618288