TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 686.296 | Formula: C36H41ClFNO5S2
H donors: 1 H acceptors: 6 LogP: 6.28 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CS(=O)(=O)c1ccc(cc1)C(C(C1CC1)(C1CC1)O)(Cc1cccc(c1)c1cc(cc2c1nccc2)C(S(=O)(=O)C)(C)C)F.CCl
InChi: 1S/C35H38FNO5S2.CH3Cl/c1-33(2,44(4,41)42)29-20-25-9-6-18-37-32(25)31(21-29)24-8-5-7-23(19-24)22-34(36,35(38,27-10-11-27)28-12-13-28)26-14-16-30(17-15-26)43(3,39)40;1-2/h5-9,14-21,27-28,38H,10-13,22H2,1-4H3;1H3
InChiKey: XFAHPBVUQHSODP-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 4A, cAMP-specific		References
Homo sapiens	phosphodiesterase 4B, cAMP-specific		References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4D, cAMP-specific	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4C, cAMP-specific		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, isoform F, putative	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
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
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
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
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	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
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	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
Cryptosporidium hominis	hypothetical 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
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Loa Loa (eye worm)	hypothetical protein	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
Schistosoma japonicum	IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4C, 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
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0054	0.047	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0447	0.555	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0242	0.0392
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0054	0.047	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0459	0.0828
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0054	0.047	0.5
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0054	0.047	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.047	0.5
Trichomonas vaginalis	glutaminase, putative	0.0279	0.3384	1
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0278	0.337	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0039	0.0071
Echinococcus granulosus	high affinity cgmp specific 3' 5' cyclic	0.0054	0.047	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0331	0.0596
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0054	0.047	0.0446
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0392	0.4846	0.8726
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0278	0.337	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.047	0.5
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.047	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.012	0.0216
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0278	0.337	0.5
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0054	0.047	0.0805
Treponema pallidum	hypothetical protein	0.0278	0.337	0.5
Trypanosoma brucei	cAMP phosphodiesterase A, putative	0.0054	0.047	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.2751	0.4933
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0054	0.047	0.0805
Loa Loa (eye worm)	calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase	0.0054	0.047	0.0847
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0054	0.047	0.5
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0447	0.555	0.5539
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.024	0.0303
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0556	0.0961
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0459	0.0828
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.047	0.5
Brugia malayi	Muscleblind-like protein	0.0146	0.1651	0.3275
Brugia malayi	Cytochrome P450 family protein	0.0027	0.012	0.0051
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0065	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0037	0.024	0.0432
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0054	0.047	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.047	0.0847
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Trypanosoma brucei	3', 5'-cyclic nucleotide phosphodiesterase, putative	0.0054	0.047	0.5
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0054	0.047	0.0805
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0054	0.047	0.0788
Brugia malayi	hypothetical protein	0.023	0.2751	0.5589
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0054	0.047	0.0788
Loa Loa (eye worm)	glutaminase 2	0.0279	0.3384	0.6098
Schistosoma mansoni	hypothetical protein	0.0037	0.024	0.0389
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.047	0.5
Echinococcus granulosus	muscleblind protein	0.0146	0.1651	0.2943
Trypanosoma brucei	3', 5'-cyclic nucleotide phosphodiesterase, putative	0.0054	0.047	0.5
Brugia malayi	Bromodomain containing protein	0.0077	0.0759	0.1396
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0054	0.047	0.0446
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0392	0.4846	0.4833
Trypanosoma brucei	hypothetical protein, conserved	0.0054	0.047	0.5
Leishmania major	cAMP-specific phosphodiesterase, putative	0.0054	0.047	0.5
Onchocerca volvulus		0.0047	0.0375	0.5
Trypanosoma cruzi	cAMP-specific phosphodiesterase, putative	0.0054	0.047	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0065	0.0071
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.047	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0447	0.555	0.5539
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0447	0.555	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0447	0.555	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.047	0.0847
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1651	0.2976
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0274	0.0494
Mycobacterium ulcerans	glutaminase	0.0279	0.3384	1
Brugia malayi	glutaminase DH11.1	0.0279	0.3384	0.6923
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0375	0.0633
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0392	0.4846	0.8732
Echinococcus multilocularis	high affinity cgmp specific 3' 5' cyclic	0.0054	0.047	0.0446
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0242	0.0217
Schistosoma mansoni	hypothetical protein	0.0021	0.0039	0.0025
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0556	0.0532
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.047	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0375	0.0633
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0459	0.0765
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0447	0.555	1
Schistosoma mansoni	bromodomain containing protein	0.0065	0.0604	0.1047
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0054	0.047	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0305	0.055
Schistosoma mansoni	camp-specific cyclic nucleotide phosphodiesterase	0.0054	0.047	0.0805
Trypanosoma brucei	cAMP-specific phosphodiesterase, putative	0.0054	0.047	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.2751	0.2732
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0702	0.1265
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0054	0.047	0.0788
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0447	0.555	1
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1651	0.2976
Trypanosoma cruzi	cyclic nucleotide phosphodiesterase	0.0054	0.047	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.047	0.0847
Leishmania major	hypothetical protein, conserved	0.0054	0.047	0.5
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0054	0.047	0.0446
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0054	0.047	0.0805
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0278	0.337	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.047	0.5
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0054	0.047	0.0805
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0459	0.0765
Schistosoma mansoni	glutaminase	0.0279	0.3384	0.608
Leishmania major	hypothetical protein, conserved	0.0054	0.047	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0375	0.0587
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0392	0.4846	1
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.1651	0.163
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.047	0.5
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0054	0.047	0.0805
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0447	0.555	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0054	0.047	0.0788
Loa Loa (eye worm)	hypothetical protein	0.023	0.2751	0.4956
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0054	0.047	0.0788
Loa Loa (eye worm)	glutaminase	0.0279	0.3384	0.6098
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0054	0.047	0.0446
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0054	0.047	0.0446
Loa Loa (eye worm)	PDE1B protein	0.0054	0.047	0.0847
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.047	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0065	0.0071
Brugia malayi	Bromodomain containing protein	0.0039	0.0273	0.0373
Leishmania major	cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100	0.0054	0.047	0.5
Echinococcus multilocularis	muscleblind protein	0.0146	0.1651	0.163

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.4 nM	Inhibition of human PDE4	ChEMBL.	19640717
IC50 (functional)	= 0.04 uM	Antiinflammatory activity in human whole blood assessed as inhibition of LPS-induced TNFalpha production treated 15 mins before LPS challenge by ELISA	ChEMBL.	19640717
IC50 (ADMET)	= 2.8 uM	Inhibition of human CYP2C9	ChEMBL.	19640717

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19640717

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: CHEMBL1204129

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 956382