TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.37 | Formula: C22H15F2N3O3
H donors: 2 H acceptors: 3 LogP: 2.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=c1ccc2c([nH]1)c(=O)c(cn2Cc1c(F)cccc1F)C(=O)Nc1ccccc1
InChi: 1S/C22H15F2N3O3/c23-16-7-4-8-17(24)14(16)11-27-12-15(22(30)25-13-5-2-1-3-6-13)21(29)20-18(27)9-10-19(28)26-20/h1-10,12H,11H2,(H,25,30)(H,26,28)
InChiKey: ZXLBVDAFXMZACQ-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
Homo sapiens	phosphodiesterase 7A	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4A, cAMP-specific	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	Get druggable targets OG5_133100	All targets in OG5_133100
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	Get druggable targets OG5_133100	All targets in OG5_133100
Neospora caninum	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	Get druggable targets OG5_128242	All targets in OG5_128242
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Cryptosporidium parvum	membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein	Get druggable targets OG5_128242	All targets in OG5_128242
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242

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
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0001	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0125	0.0119	0.0192
Leishmania major	carnitine palmitoyltransferase-like protein	0.1038	0.1123	0.199
Entamoeba histolytica	hypothetical protein	0.0035	0.0021	0.1641
Entamoeba histolytica	hypothetical protein	0.0035	0.0021	0.1641
Trypanosoma cruzi	hypothetical protein, conserved	0.0959	0.1036	0.1829
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.0134	0.0218
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0125	0.0119	0.0192
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0036	0.0028
Leishmania major	hypothetical protein, conserved	0.0027	0.0012	0.0008
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0008	1
Echinococcus multilocularis	protein patched	0.0042	0.0028	0.0028
Onchocerca volvulus		0.0959	0.1036	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0008	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0959	0.1036	0.1829
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0035	0.023
Entamoeba histolytica	hypothetical protein	0.0035	0.0021	0.1641
Plasmodium falciparum	cGMP-specific phosphodiesterase	0.0027	0.0012	1
Brugia malayi	CHE-14 protein	0.0042	0.0028	0.002
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0959	0.1036	0.1829
Schistosoma mansoni	hypothetical protein	0.004	0.0026	0.0138
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0027	0.0012	0.0004
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0008	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0036	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0008	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0008	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0038	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0035	0.0034
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0125	0.0119	0.0192
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0959	0.1036	0.922
Leishmania major	hypothetical protein, conserved	0.0027	0.0012	0.0008
Schistosoma mansoni	choline o-acyltransferase	0.0959	0.1036	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0008	0.0006
Leishmania major	cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100	0.0027	0.0012	0.0008
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0125	0.0119	0.1052
Plasmodium falciparum	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0027	0.0012	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0021	0.1641
Loa Loa (eye worm)	choline O-acetyltransferase	0.0959	0.1036	0.1035
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0959	0.1036	0.1829
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0021	0.0016
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0027	0.0012	0.0004
Onchocerca volvulus		0.0959	0.1036	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0098	0.009	0.0139
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.1038	0.1123	0.1984
Schistosoma mansoni	hypothetical protein	0.0035	0.0021	0.0088
Schistosoma mansoni	hypothetical protein	0.004	0.0026	0.0138
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0028	0.0027
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0001	0.139
Plasmodium falciparum	phosphodiesterase delta, putative	0.0027	0.0012	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0119	0.0118
Onchocerca volvulus		0.0049	0.0035	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0012	0.0011
Plasmodium falciparum	phosphodiesterase gamma, putative	0.0027	0.0012	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0008	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.1038	0.1123	0.1116
Loa Loa (eye worm)	calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase	0.0027	0.0012	0.0011
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0034	0.004
Trypanosoma cruzi	hypothetical protein, conserved	0.0959	0.1036	0.1829
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0028	0.0027
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0125	0.0119	0.0192
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0008	1
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0027	0.0012	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0959	0.1036	0.1829
Plasmodium falciparum	cGMP-specific phosphodiesterase	0.0027	0.0012	1
Schistosoma mansoni	patched 1	0.0042	0.0028	0.0154
Leishmania major	cAMP-specific phosphodiesterase, putative	0.0027	0.0012	0.0008
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0021	0.0088
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0959	0.1036	0.1829
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0027	0.0012	0.0004
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.1038	0.1123	0.1984
Brugia malayi	hypothetical protein	0.0035	0.0021	0.0013
Brugia malayi	Choline O-acetyltransferase	0.0959	0.1036	0.1029
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0125	0.0119	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0027	0.0012	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0012	0.0011
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0008	1
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0028	0.0028
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.0134	0.0218
Trypanosoma cruzi	hypothetical protein, conserved	0.0959	0.1036	0.1829
Schistosoma mansoni	hypothetical protein	0.004	0.0026	0.0138
Trypanosoma cruzi	hypothetical protein, conserved	0.0959	0.1036	0.1829
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0959	0.1036	0.922
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.1038	0.1123	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0008	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0088	0.0087
Schistosoma mansoni	hypothetical protein	0.0034	0.0019	0.0068
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0028	1
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0482	0.0511	0.0892
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.5123	0.561	1
Leishmania major	carnitine/choline acetyltransferase, putative	0.0959	0.1036	0.1835
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0482	0.0511	0.0892
Schistosoma mansoni	hypothetical protein	0.004	0.0026	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0959	0.1036	0.1035
Onchocerca volvulus		0.0959	0.1036	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.5123	0.561	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0028	0.0028
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0959	0.1036	0.922
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0098	0.009	0.0089
Plasmodium vivax	phosphodiesterase gamma, putative	0.0027	0.0012	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.5123	0.561	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.009	0.0763
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.5123	0.561	1
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.1038	0.1123	0.1122
Echinococcus granulosus	choline O acetyltransferase	0.0959	0.1036	0.1829
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0019	0.0011
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.1038	0.1123	0.1984
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0012	0.0011
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0008	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0008	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0027	0.0012	0.0004
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0082	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0036	0.0035
Onchocerca volvulus		0.0959	0.1036	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0027	0.0012	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0019	0.0018
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0028	0.0028
Trypanosoma brucei	hypothetical protein, conserved	0.0959	0.1036	0.922
Loa Loa (eye worm)	PDE1B protein	0.0027	0.0012	0.0011
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0027	0.0012	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0036	0.0028
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0021	0.0016
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0798	0.0858	0.1512
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0959	0.1036	0.1829
Echinococcus granulosus	tumor protein p63	0.0332	0.0347	0.0599
Schistosoma mansoni	choline o-acyltransferase	0.0959	0.1036	1
Echinococcus multilocularis	tumor protein p63	0.0332	0.0347	0.0599
Echinococcus granulosus	expressed conserved protein	0.0091	0.0082	0.0125
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0088	0.0137
Brugia malayi	Choline O-acetyltransferase	0.0959	0.1036	0.1029
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0008	1
Echinococcus multilocularis	choline O acetyltransferase	0.0959	0.1036	0.1829
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0959	0.1036	0.1035
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0088	0.0081
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0959	0.1036	0.1029
Loa Loa (eye worm)	hypothetical protein	0.912	1	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0098	0.009	0.0139
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0008	1
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.5123	0.561	1
Plasmodium vivax	cyclic nucleotide phosphodiesterase, putative	0.0027	0.0012	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0008	0.5
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0125	0.0119	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0088	0.0137
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0098	0.009	0.0082
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.0088	1
Plasmodium falciparum	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0027	0.0012	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.094 uM	Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay	ChEMBL.	21983442
IC50 (binding)	= 1.33 uM	Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay	ChEMBL.	21983442

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: CHEMBL1911425

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 1576436