Detailed information for compound 172062

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 917.108 | Formula: C44H56N10O8S2
  • H donors: 8 H acceptors: 8 LogP: 2.99 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)c1c(C)onc1c1ccccc1)NC(=O)c1c(C)onc1c1ccccc1
  • InChi: 1S/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34?,41-,42-/m1/s1
  • InChiKey: HKLUQPHPQBDWEO-FWMQMFDLSA-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
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0525 0.2522 0.5074
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0702 0.3843 0.4326
Trypanosoma cruzi acetyl-CoA carboxylase 0.0853 0.4969 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.133 0.8523 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0525 0.2522 0.2839
Brugia malayi Protein kinase domain containing protein 0.1009 0.6129 0.4885
Trypanosoma brucei acetyl-CoA carboxylase 0.1378 0.8883 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1378 0.8883 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0525 0.2522 1
Loa Loa (eye worm) hypothetical protein 0.0856 0.4987 0.329
Schistosoma mansoni acetyl-CoA carboxylase 0.1378 0.8883 0.8883
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0525 0.2522 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1378 0.8883 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0235 0.036 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0525 0.2522 0.2839
Loa Loa (eye worm) TK/ALK protein kinase 0.1008 0.6127 0.5452
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0525 0.2522 1
Mycobacterium ulcerans pyruvate carboxylase 0.0525 0.2522 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0525 0.2522 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0525 0.2522 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0525 0.2522 0.2522
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1378 0.8883 1
Brugia malayi Carboxyl transferase domain containing protein 0.133 0.8523 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0525 0.2522 0.2522
Leishmania major acetyl-CoA carboxylase, putative 0.1378 0.8883 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0997 0.6044 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0702 0.3843 0.4326
Toxoplasma gondii pyruvate carboxylase 0.0525 0.2522 0.2839
Trypanosoma brucei unspecified product 0.0345 0.1181 0.1329
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0525 0.2522 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.0679 0.0679
Leishmania major carboxylase, putative 0.0525 0.2522 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0525 0.2522 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0525 0.2522 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0525 0.2522 0.2839
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.1378 0.8883 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0525 0.2522 0.2522
Loa Loa (eye worm) hypothetical protein 0.068 0.3679 0.0807
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0997 0.6044 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0235 0.036 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0525 0.2522 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0525 0.2522 0.5074
Chlamydia trachomatis biotin carboxylase 0.0477 0.2162 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.4 nM Inhibitory activity against HIV-1 Protease ChEMBL. 8230097
IC50 (binding) = 5.4 nM Inhibitory activity against HIV-1 Protease ChEMBL. 8230097

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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