Detailed information for compound 220320

Basic information

Technical information
  • TDR Targets ID: 220320
  • Name: [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-10-carbamoy loxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,2 0,22-trioxo-21-(prop-2-enylamino)-17-azabicyc lo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-y l] N-(propan-2-ylsulfamoyl)carbamate
  • MW: 749.871 | Formula: C35H51N5O11S
  • H donors: 5 H acceptors: 7 LogP: 3.14 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)NS(=O)(=O)NC(C)C)[C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N
  • InChi: 1S/C35H51N5O11S/c1-10-14-37-29-24-15-20(4)16-28(49-9)32(51-35(45)40-52(46,47)39-19(2)3)23(7)17-22(6)31(50-34(36)44)27(48-8)13-11-12-21(5)33(43)38-25(30(24)42)18-26(29)41/h10-13,17-20,23,27-28,31-32,37,39H,1,14-16H2,2-9H3,(H2,36,44)(H,38,43)(H,40,45)/b13-11-,21-12+,22-17+/t20-,23+,27+,28+,31+,32-/m1/s1
  • InChiKey: NDCKLSIXVLAFDO-OGELAMNVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(allylamino)-10-carbamoyloxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] N-(isopropylsulfamoyl)carbamate
  • N-(isopropylsulfamoyl)carbamic acid [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(allylamino)-10-carbamoyloxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] ester
  • [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-10-aminocarbonyloxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] N-(propan-2-ylsulfamoyl)carbamate
  • N-(isopropylsulfamoyl)carbamic acid [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(allylamino)-10-carbamoyloxy-16,20,22-triketo-5,11-dimethoxy-3,7,9,15-tetramethyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-6-yl] ester

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
Brugia malayi Peptidase family M1 containing protein 0.027 0.1284 0.0493
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0358 0.1966 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0212 0.0831 0.0495
Mycobacterium ulcerans aminopeptidase N PepN 0.027 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0401 0.0401
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.1284 0.1279
Loa Loa (eye worm) hypothetical protein 0.0212 0.0831 0.0831
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.027 0.1284 0.5195
Loa Loa (eye worm) hypothetical protein 0.0161 0.043 0.043
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.1284 0.0825
Trypanosoma brucei C-8 sterol isomerase, putative 0.0358 0.1966 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.043 0.043
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.1284 0.0825
Loa Loa (eye worm) hypothetical protein 0.0175 0.0545 0.0545
Loa Loa (eye worm) hypothetical protein 0.0157 0.0401 0.0401
Trypanosoma cruzi aminopeptidase, putative 0.027 0.1284 0.5195
Onchocerca volvulus 0.027 0.1284 0.2032
Loa Loa (eye worm) hypothetical protein 0.0161 0.043 0.043
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.1284 0.0825
Loa Loa (eye worm) peptidase family M1 containing protein 0.0743 0.4956 0.4956
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.027 0.1284 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.027 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.043 0.043
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0358 0.1966 0.1238
Loa Loa (eye worm) hypothetical protein 0.0161 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0358 0.1966 0.1966
Loa Loa (eye worm) aminopeptidase N 0.027 0.1284 0.1284
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.1284 0.1279
Loa Loa (eye worm) peptidase family M13 containing protein 0.0157 0.0401 0.0401
Toxoplasma gondii peptidase family M13 protein 0.0212 0.0831 0.5
Brugia malayi hypothetical protein 0.027 0.1284 0.0493
Loa Loa (eye worm) hypothetical protein 0.0648 0.4218 0.4218
Loa Loa (eye worm) hypothetical protein 0.0157 0.0401 0.0401
Echinococcus granulosus aminopeptidase N 0.0919 0.6318 1
Echinococcus multilocularis aminopeptidase N 0.0919 0.6318 1
Loa Loa (eye worm) hypothetical protein 0.0824 0.5579 0.5579
Loa Loa (eye worm) hypothetical protein 0.0157 0.0401 0.0401
Loa Loa (eye worm) peptidase family M13 containing protein 0.0157 0.0401 0.0401
Trypanosoma cruzi Aminopeptidase M1, putative 0.027 0.1284 0.5195
Mycobacterium leprae probable zinc metalloprotease 0.0212 0.0831 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1393 1 1
Brugia malayi Peptidase family M1 containing protein 0.0919 0.6318 0.5984
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0212 0.0831 0.5
Entamoeba histolytica aminopeptidase, putative 0.027 0.1284 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.043 0.043
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.027 0.1284 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.1284 0.1279
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.027 0.1284 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.1284 0.1279
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0212 0.0831 0.6434
Loa Loa (eye worm) hypothetical protein 0.0212 0.0831 0.0831
Onchocerca volvulus 0.0919 0.6318 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0606 0.0606
Echinococcus granulosus puromycin sensitive aminopeptidase 0.027 0.1284 0.0825
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.027 0.1284 0.1279
Leishmania major C-8 sterol isomerase-like protein 0.0358 0.1966 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.0545 0.0545
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0175 0.0545 0.418
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.027 0.1284 0.1279
Loa Loa (eye worm) hypothetical protein 0.0212 0.0831 0.0831

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1070 nM In vitro inhibition of p185 erbB-2 oncoprotein in human breast cancer SK-BR-3 cells ChEMBL. 7562912
IC50 (functional) = 1070 nM In vitro inhibition of p185 erbB-2 oncoprotein in human breast cancer SK-BR-3 cells ChEMBL. 7562912

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7562912

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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