Detailed information for compound 290924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 658.69 | Formula: C33H40F2N4O8
  • H donors: 4 H acceptors: 7 LogP: 5.26 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)NC(C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(C(=O)Nc1cccc(c1)C(=O)O)(F)F)Cc1ccccc1)C(C)C
  • InChi: 1S/C33H40F2N4O8/c1-19(2)25(38-31(46)47-32(3,4)5)28(42)39-16-10-15-24(39)27(41)37-23(17-20-11-7-6-8-12-20)26(40)33(34,35)30(45)36-22-14-9-13-21(18-22)29(43)44/h6-9,11-14,18-19,23-25H,10,15-17H2,1-5H3,(H,36,45)(H,37,41)(H,38,46)(H,43,44)/t23?,24-,25?/m0/s1
  • InChiKey: DWKQSWOPFOFIHM-BQCMWAFGSA-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 chymase 1, mast cell Starlite/ChEMBL References
Homo sapiens chymotrypsin C (caldecrin) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein chymotrypsin C (caldecrin) 268 aa 236 aa 21.6 %
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) IMP dehydrogenase 1 0.1245 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.1245 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.1245 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.1245 1 0.5
Loa Loa (eye worm) GMP reductase 0.0518 0.2322 0.1723
Leishmania major guanosine monophosphate reductase 0.1245 1 0.5
Trypanosoma cruzi GMP reductase 0.1245 1 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.1245 1 0.5
Trypanosoma brucei GMP reductase 0.1245 1 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.1171 0.922 0.8869
Schistosoma mansoni integrin alpha 0.0664 0.3862 0.3862
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.1245 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.1245 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.1023 0.7653 0.747
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.1171 0.922 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0518 0.2322 0.021
Brugia malayi Integrin alpha pat-2 precursor 0.0664 0.3862 0.2174
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0395 0.1032 0.1032
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.1245 1 1
Toxoplasma gondii IMP dehydrogenas 0.1245 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0518 0.2322 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0518 0.2322 0.021
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.1171 0.922 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.1245 1 0.5
Trypanosoma cruzi GMP reductase 0.1245 1 0.5
Brugia malayi GMP reductase 0.0518 0.2322 0.021
Loa Loa (eye worm) hypothetical protein 0.0521 0.2358 0.1761
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.1245 1 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.1245 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0654 0.376 0.0954
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.1245 1 0.5
Echinococcus granulosus integrin alpha 3 0.0509 0.2228 0.2228
Loa Loa (eye worm) hypothetical protein 0.0502 0.2157 0.1545
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.1245 1 0.5
Echinococcus multilocularis integrin alpha 3 0.0509 0.2228 0.2228

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.6 nM Compound was evaluated for inhibitory activity against human heart chymase (HHC) ChEMBL. 9871512
Ki (binding) = 5.6 nM Compound was evaluated for inhibitory activity against human heart chymase (HHC) ChEMBL. 9871512
Ki (binding) = 364 nM Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen ChEMBL. 9871512
Ki (binding) = 364 nM Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen ChEMBL. 9871512
Ratio (binding) = 65 Selectivity ratio of Bovine chymotrypsin (BCT-Ki) to human heart chymase (HHC-Ki) ChEMBL. 9871512

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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