Detailed information for compound 1600679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.2 | Formula: C13H8Cl2N4OS
  • H donors: 2 H acceptors: 3 LogP: 3.55 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1sc2c(c1N)c(ncn2)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C13H8Cl2N4OS/c14-6-2-1-5(3-7(6)15)10-8-9(16)11(12(17)20)21-13(8)19-4-18-10/h1-4H,16H2,(H2,17,20)
  • InChiKey: VLONXLNAOJWNNV-UHFFFAOYSA-N  

Network

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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 4C, cAMP-specific References
Homo sapiens phosphodiesterase 4B, cAMP-specific References
Homo sapiens phosphodiesterase 4D, 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 4D, putative 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 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
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, 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 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 granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein 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
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 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
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 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 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
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 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
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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0163 0.3928 0.5576
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0157 0.372 0.528
Loa Loa (eye worm) hypothetical protein 0.0335 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0168 0.411 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0179 0.4479 0.6357
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0163 0.3928 0.5576
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0179 0.4479 0.6337
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0109 0.2025 0.0964
Mycobacterium leprae Probable polyketide synthase Pks1 0.0179 0.4479 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0137 0.3029 0.4299
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0179 0.4479 0.6357
Mycobacterium ulcerans polyketide synthase Pks13 0.0251 0.7045 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0179 0.4479 0.6357
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0058 0.0215 0.0306
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0068 0.0575 0.0817
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0168 0.411 0.4361
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0135 0.295 0.4188
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0335 1 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.012 0.24 0.1388
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0135 0.295 0.4188
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0168 0.411 0.5834
Mycobacterium ulcerans Type I modular polyketide synthase 0.0168 0.411 0.5834
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0294 0.8561 0.8418
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0053 0.004 0.0056
Onchocerca volvulus Fatty acid synthase homolog 0.0303 0.8873 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0111 0.21 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0168 0.411 0.581
Mycobacterium ulcerans thioesterase 0.014 0.3121 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0096 0.1549 0.2199
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0168 0.411 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0135 0.295 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0111 0.21 0.2941
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0294 0.8561 0.9084
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0121 0.2438 0.3461
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0168 0.411 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0179 0.4479 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0179 0.4479 0.3744
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0335 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0335 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0168 0.411 0.5834
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0335 1 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.014 0.3121 0.443
Mycobacterium leprae Polyketide synthase Pks13 0.0251 0.7045 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0319 0.9424 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0168 0.411 0.5834
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0335 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0335 1 1
Mycobacterium ulcerans polyketide synthase 0.0168 0.411 0.5834
Onchocerca volvulus 0.0293 0.8505 0.9285
Brugia malayi AMP-binding enzyme family protein 0.0157 0.372 0.3948
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0251 0.7045 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.014 0.3121 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0179 0.4479 0.6357
Mycobacterium ulcerans polyketide synthase 0.0179 0.4479 0.6357
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0168 0.411 0.5834
Mycobacterium ulcerans polyketide synthase Pks9 0.0111 0.21 0.2981
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0157 0.372 0.3096
Mycobacterium ulcerans thioesterase TesA 0.014 0.3121 0.443
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0251 0.7045 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.8145 0.796
Loa Loa (eye worm) fatty acid synthase 0.0166 0.4031 0.3437
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0179 0.4479 0.6337
Loa Loa (eye worm) hypothetical protein 0.0094 0.15 0.0655
Mycobacterium ulcerans fatty acid synthase Fas 0.0053 0.004 0.0056

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.8 uM Inhibition of PDE4 purified from human U937 cells after 30 mins ChEMBL. 22137342
IC50 (binding) > 60 uM Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay ChEMBL. 22137342

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

Bibliographic References

1 literature reference was collected for this gene.

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