Detailed information for compound 1724949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.863 | Formula: C37H51FN10O5
  • H donors: 8 H acceptors: 6 LogP: 3.43 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1c[nH]c(n1)c1cccc(c1)F)CCCNC(=N)N)CC(C)C)C
  • InChi: 1S/C37H51FN10O5/c1-5-22(4)30(36(53)46-27(31(39)49)18-23-11-7-6-8-12-23)48-34(51)28(17-21(2)3)47-33(50)26(15-10-16-42-37(40)41)45-35(52)29-20-43-32(44-29)24-13-9-14-25(38)19-24/h6-9,11-14,19-22,26-28,30H,5,10,15-18H2,1-4H3,(H2,39,49)(H,43,44)(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H4,40,41,42)/t22-,26-,27-,28-,30-/m0/s1
  • InChiKey: DYZQJZQNKVTHAE-WYYWQTAUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis conserved hypothetical protein 0.006 0.1548 0.1548
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0212 0.7755 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.055 0.055
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Loa Loa (eye worm) hypothetical protein 0.0029 0.0305 0.0305
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.3016 0.2796
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.055 0.055
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trypanosoma brucei polo-like protein kinase 0.0092 0.2877 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.3016 0.2796
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.2877 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.2877 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2877 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0305 0.1334
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0038 0.0668 0.0486
Schistosoma mansoni kinase 0.0047 0.1028 0.0746
Mycobacterium ulcerans beta-lactamase 0.0035 0.055 0.055
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2877 1
Brugia malayi beta-lactamase family protein 0.0035 0.055 0.0253
Loa Loa (eye worm) beta-lactamase 0.0035 0.055 0.055
Mycobacterium leprae conserved hypothetical protein 0.0035 0.055 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.055 0.0665
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Mycobacterium leprae Probable lipase LipE 0.0035 0.055 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0076 0.2216 0.7157
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0076 0.2216 0.2608
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0212 0.7755 0.7684
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.3016 0.2796
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.2877 0.2653
Plasmodium vivax hypothetical protein, conserved 0.0035 0.055 0.2404
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.3016 0.3676
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0078 0.2289 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.055 0.055
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0076 0.2216 0.7157
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.055 0.055
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.8275 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0978 0.0978
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.055 0.055
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.3016 0.2796
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0078 0.2289 0.7473
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.055 0.0665
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0038 0.0668 0.0374
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.2877 0.2653
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Toxoplasma gondii hypothetical protein 0.006 0.1548 0.6763
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0076 0.2216 0.2565
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.055 0.055
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.055 0.055
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.055 0.0253
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.055 0.0665
Trichomonas vaginalis esterase, putative 0.0035 0.055 0.055
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.055 0.0253
Giardia lamblia Kinase, PLK 0.0092 0.2877 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.055 0.0665
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.055 0.0253
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Brugia malayi beta-lactamase 0.0035 0.055 0.0253
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0078 0.2289 0.2706
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.3016 0.3639
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Onchocerca volvulus 0.0232 0.8547 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.055 0.0665
Mycobacterium tuberculosis Conserved protein 0.0035 0.055 0.0665
Loa Loa (eye worm) hypothetical protein 0.0035 0.055 0.055
Mycobacterium tuberculosis Conserved protein 0.0035 0.055 0.0665
Mycobacterium ulcerans hypothetical protein 0.0035 0.055 0.055
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.055 0.0665
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.055 0.055
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.1333 0.3362
Plasmodium vivax SET domain protein, putative 0.0029 0.0305 0.1334
Trichomonas vaginalis set domain proteins, putative 0.0232 0.8547 0.8547
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0212 0.7755 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0054 0.1333 0.1333
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.3016 0.3016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.3016 0.3639
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0038 0.0668 0.0668
Toxoplasma gondii ABC1 family protein 0.0035 0.055 0.2404
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0078 0.2289 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.055 0.0385
Loa Loa (eye worm) hypothetical protein 0.0035 0.055 0.055
Onchocerca volvulus 0.0035 0.055 0.0297
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0078 0.2289 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.2877 0.3121
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Brugia malayi Pre-SET motif family protein 0.0203 0.7403 0.7321
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2877 0.2877
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0076 0.2216 0.7157
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.3016 0.3676
Brugia malayi beta-lactamase family protein 0.0035 0.055 0.0253
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.2877 0.3491
Trichomonas vaginalis conserved hypothetical protein 0.0076 0.2216 0.2216
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.055 0.0329
Mycobacterium ulcerans lipase LipD 0.0035 0.055 0.055
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.7403 0.7403
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0078 0.2289 0.7473
Loa Loa (eye worm) PDE1B protein 0.0212 0.7755 0.7755
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0054 0.1333 0.1333
Loa Loa (eye worm) hypothetical protein 0.0038 0.0668 0.0668
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0078 0.2289 0.7473
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0076 0.2216 0.7157
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0038 0.0668 0.0542
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0078 0.2289 0.7473
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Loa Loa (eye worm) hypothetical protein 0.0035 0.055 0.055
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0978 0.0978
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0212 0.7755 0.7684
Onchocerca volvulus 0.0035 0.055 0.0297
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.2877 0.2877
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0076 0.2216 0.7157
Trichomonas vaginalis conserved hypothetical protein 0.006 0.1548 0.1548
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.055 0.0665
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.0035 0.055 0.055
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0076 0.2216 0.1971
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0038 0.0668 0.0374
Onchocerca volvulus 0.0035 0.055 0.0297
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0038 0.0668 0.0668
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.2216 0.2216
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0305 0.0058
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0038 0.0668 0.0374
Trichomonas vaginalis conserved hypothetical protein 0.006 0.1548 0.1548
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0038 0.0668 0.0668
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.2877 0.3453
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.055 0.0665
Loa Loa (eye worm) hypothetical protein 0.0035 0.055 0.055
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0078 0.2289 0.2663
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0076 0.2216 0.2216

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34.3 uM Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay ChEMBL. 23323521
IC50 (binding) = 68.5 uM Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay ChEMBL. 23323521

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.