Detailed information for compound 351282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 623.738 | Formula: C37H41N3O6
  • H donors: 4 H acceptors: 4 LogP: 3.55 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H]([C@H](C[C@@]1(N=CC(=C1O)C1C[C@@H](c2c1cccc2)CC(=O)N)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
  • InChi: 1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,41,43H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30?,32+,33+,37+/m1/s1
  • InChiKey: FADMLSCNOCHAFZ-KOKNCFAUSA-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
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) dihydrofolate reductase 4.6206 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 1.105 0.2131 0.3725
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.5843 0.0966 0.0705
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 4.6206 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 4.6206 1 1
Brugia malayi thymidylate synthase 0.5843 0.0966 0.0705
Brugia malayi Dihydrofolate reductase 4.6206 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 2.4982 0.525 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 2.4982 0.525 1
Loa Loa (eye worm) hypothetical protein 1.105 0.2131 0.1351
Leishmania major dihydrofolate reductase-thymidylate synthase 2.4982 0.525 1
Chlamydia trachomatis dihydrofolate reductase 4.6206 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 2.4982 0.525 0.5
Echinococcus multilocularis dihydrofolate reductase 4.6206 1 1
Echinococcus granulosus dihydrofolate reductase 4.6206 1 1
Onchocerca volvulus 0.5843 0.0966 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 1.105 0.2131 0.1904
Schistosoma mansoni dihydrofolate reductase 4.6206 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 2.4982 0.525 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.5843 0.0966 0.0966
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 4.6206 1 1
Trichomonas vaginalis conserved hypothetical protein 0.278 0.028 0.5
Loa Loa (eye worm) thymidylate synthase 0.5843 0.0966 0.0071
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 2.4982 0.525 0.5

Activities

Activity type Activity value Assay description Source Reference
CIC95 (functional) = 312 nM Antiviral activity in cells infected with wild-type HIV1 NL4-3 in presence of FBS ChEMBL. 16298527
CIC95 (functional) = 312 nM Antiviral activity in cells infected with wild-type HIV1 1026-60C mutant ChEMBL. 16298527
CIC95 (functional) = 625 nM Antiviral activity in cells infected with wild-type HIV1 4X mutant ChEMBL. 16298527
CIC95 (functional) = 625 nM Antiviral activity in cells infected with wild-type HIV1 NL4-3 in presence of NHS ChEMBL. 16298527
CIC95 (functional) = 625 nM Antiviral activity in cells infected with wild-type HIV1 1026-60C mutant in presence of NHS ChEMBL. 16298527
CIC95 (functional) = 781 nM Antiviral activity in cells infected with wild-type HIV1 ChEMBL. 16298527
CIC95 (functional) = 1250 nM Antiviral activity in cells infected with wild-type HIV1 H93B in presence of FBS ChEMBL. 16298527
CIC95 (functional) = 1250 nM Antiviral activity in cells infected with wild-type HIV1 1002-60C mutant ChEMBL. 16298527
CIC95 (functional) = 1250 nM Antiviral activity in cells infected with wild-type HIV1 H93B in presence of NHS ChEMBL. 16298527
CIC95 (functional) = 1250 nM Antiviral activity in cells infected with wild-type HIV1 4X mutant in presence of NHS ChEMBL. 16298527
CIC95 (functional) = 2500 nM Antiviral activity in cells infected with wild-type HIV1 1002-60C mutant in presence of NHS ChEMBL. 16298527
IC50 (binding) = 2.4 nM Inhibitory activity against isolated wild-type HIV1 protease ChEMBL. 16298527
IC50 (binding) = 2.4 nM Inhibitory activity against isolated wild-type HIV1 protease ChEMBL. 16298527
Ratio CIC95/IC50 (functional) = 325 Ratio of inhibitory effect against HIV1 protease in cellular over isolated enzyme assay ChEMBL. 16298527
Ratio CIC95/IC50 (functional) = 325 Ratio of inhibitory effect against HIV1 protease in cellular over isolated enzyme assay ChEMBL. 16298527

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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