Detailed information for compound 1777480

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.936 | Formula: C21H21ClN4OS
  • H donors: 0 H acceptors: 3 LogP: 3.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(nc1)Sc1n(C)cnc1c1ccc(cc1)[C@H]1C[C@@H]1C(=O)N(C)C
  • InChi: 1S/C21H21ClN4OS/c1-25(2)20(27)17-10-16(17)13-4-6-14(7-5-13)19-21(26(3)12-24-19)28-18-9-8-15(22)11-23-18/h4-9,11-12,16-17H,10H2,1-3H3/t16-,17+/m1/s1
  • InChiKey: WRBFPGYDKJBYBI-SJORKVTESA-N  


Substructure search Similarity search

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 fatty acid amide hydrolase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4A, cAMP-specific References
Homo sapiens phosphodiesterase 4B, cAMP-specific 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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
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
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi amidase 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative 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
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, 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 japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
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
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
Schistosoma mansoni fatty-acid amide hydrolase 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 cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus 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
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
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative 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 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
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.7 %
Echinococcus multilocularis fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.3 %
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 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Onchocerca volvulus Anandamide amidohydrolase   579 aa 539 aa 34.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetylcholinesterase 0.0376 0.0656 0.0656
Brugia malayi hypothetical protein 0.0376 0.0656 0.0656
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.1012 0.1012
Schistosoma mansoni gliotactin 0.0376 0.0656 0.0656
Mycobacterium ulcerans carboxylesterase, LipT 0.0376 0.0656 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2226 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0376 0.0656 0.0656
Echinococcus multilocularis acetylcholinesterase 0.2226 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0376 0.0656 0.0656
Echinococcus granulosus para nitrobenzyl esterase 0.0376 0.0656 0.0656
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Onchocerca volvulus 0.0376 0.0656 0.5
Echinococcus granulosus acetylcholinesterase 0.2226 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2226 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0376 0.0656 0.0656
Mycobacterium tuberculosis Carboxylesterase LipT 0.0376 0.0656 0.5
Echinococcus granulosus carboxylesterase 5A 0.2226 1 1
Onchocerca volvulus 0.0376 0.0656 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0376 0.0656 0.0656
Echinococcus granulosus BC026374 protein S09 family 0.0376 0.0656 0.0656
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0376 0.0656 0.5
Onchocerca volvulus 0.0376 0.0656 0.5
Loa Loa (eye worm) carboxylesterase 0.0376 0.0656 0.0656
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Loa Loa (eye worm) hypothetical protein 0.2226 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.1012 0.1012
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.1012 0.1012
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0392 0.0737 0.0737
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0376 0.0656 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0447 0.1012 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0376 0.0656 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0447 0.1012 0.1012
Echinococcus granulosus acetylcholinesterase 0.2226 1 1
Onchocerca volvulus 0.0376 0.0656 0.5
Brugia malayi Carboxylesterase family protein 0.0376 0.0656 0.0656
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0376 0.0656 0.0656
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0392 0.0737 0.0737
Echinococcus multilocularis acetylcholinesterase 0.2226 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0392 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.2226 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0447 0.1012 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0376 0.0656 0.0656
Brugia malayi Carboxylesterase family protein 0.0376 0.0656 0.0656
Loa Loa (eye worm) hypothetical protein 0.0447 0.1012 0.1012
Brugia malayi Carboxylesterase family protein 0.0376 0.0656 0.0656
Brugia malayi Carboxylesterase family protein 0.2226 1 1
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Loa Loa (eye worm) carboxylesterase 0.0376 0.0656 0.0656
Schistosoma mansoni memapsin-2 (A01 family) 0.1917 0.8441 0.8441
Onchocerca volvulus 0.0376 0.0656 0.5
Echinococcus multilocularis neuroligin 0.0376 0.0656 0.0656
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0376 0.0656 0.0656
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0376 0.0656 0.5
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0376 0.0656 0.0656
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0392 0.0737 0.0737
Loa Loa (eye worm) carboxylesterase 0.2226 1 1
Echinococcus granulosus neuroligin 0.0376 0.0656 0.0656
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0376 0.0656 0.0656
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2226 1 1
Loa Loa (eye worm) hypothetical protein 0.0376 0.0656 0.0656
Brugia malayi Carboxylesterase family protein 0.0376 0.0656 0.0656
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.1012 0.1012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay ChEMBL. 24900701
IC50 (binding) = 1.7 nM Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay ChEMBL. 24900701
IC50 (binding) = 1.63 uM Inhibition of acetyl cholinesterase (unknown origin) ChEMBL. 24900701
IC50 (binding) = 9.75 uM Inhibition of phosphodiesterase PDE4 (unknown origin) ChEMBL. 24900701
IC50 (binding) = 30 uM Inhibition of CB1 receptor (unknown origin) ChEMBL. 24900701
IC50 (binding) = 37 uM Inhibition of human ERG ChEMBL. 24900701
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24900701
IC50 (binding) = 150 uM Inhibition of CB2 receptor (unknown origin) ChEMBL. 24900701
IC90 (binding) = 5.5 nM Inhibition of FAAH in human whole blood ChEMBL. 24900701

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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