Detailed information for compound 115726

Basic information

Technical information
  • TDR Targets ID: 115726
  • Name: (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[(2,6-di chlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl )indol-6-yl]carbamoylamino]-3-(3,4-difluoroph enyl)propanoyl]amino]butanamide
  • MW: 790.728 | Formula: C41H43Cl2F2N7O3
  • H donors: 5 H acceptors: 3 LogP: 6.01 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCC[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](Cc1ccc(c(c1)F)F)NC(=O)Nc1ccc2c(c1)n(Cc1c(Cl)cccc1Cl)cc2CN1CCCC1
  • InChi: 1S/C41H43Cl2F2N7O3/c42-32-9-6-10-33(43)31(32)25-52-24-28(23-51-17-4-5-18-51)30-13-12-29(21-38(30)52)48-41(55)50-37(20-27-11-14-34(44)35(45)19-27)40(54)49-36(15-16-46)39(53)47-22-26-7-2-1-3-8-26/h1-3,6-14,19,21,24,36-37H,4-5,15-18,20,22-23,25,46H2,(H,47,53)(H,49,54)(H2,48,50,55)/t36-,37-/m0/s1
  • InChiKey: SWPAWRHBFNDXEU-BCRBLDSWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[[[1-[(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-6-indolyl]amino]-oxomethyl]amino]-3-(3,4-difluorophenyl)-1-oxopropyl]amino]butanamide
  • (2S)-4-azanyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(phenylmethyl)butanamide
  • (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-(2,6-dichlorobenzyl)-3-(pyrrolidinomethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butyramide
  • (2S)-4-amino-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(phenylmethyl)butanamide
  • (2S)-4-amino-2-[[(2S)-2-[[[[1-[(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-6-indolyl]amino]-oxomethyl]amino]-3-(3,4-difluorophenyl)-1-oxopropyl]amino]-N-(phenylmethyl)butanamide
  • (2S)-4-amino-N-(benzyl)-2-[[(2S)-2-[[1-(2,6-dichlorobenzyl)-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0064 1 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0064 1 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0042 0.4647 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0042 0.4647 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0064 1 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0042 0.4647 1
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0064 1 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0064 1 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0064 1 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0064 1 1
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0064 1 0.5
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0064 1 0.5
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0064 1 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0064 1 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0064 1 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0022 0 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0064 1 0.5
Onchocerca volvulus 0.0022 0 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0064 1 0.5
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0064 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0042 0.4647 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Ability of the compound to block collagen (3 ug/mL) induced platelet aggregation; inactive at a concentration of 50 microM ChEMBL. 12798334
IC50 (functional) 0 uM Ability of the compound to block U-46,619 (0.3 uM)-induced platelet aggregation; inactive at a concentration of 50 microM ChEMBL. 12798334
IC50 (functional) = 0.16 uM Ability to block TRAP-6 (2 uM)-induced platelet aggregation ChEMBL. 12798334
IC50 (functional) = 0.34 uM Ability to block thrombin (0.15 nM)-induced platelet aggregation ChEMBL. 12798334
IC50 (binding) = 0.44 uM Ability to inhibit the binding of [3H]-S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells ChEMBL. 12798334
IC50 (binding) = 0.44 uM Ability to inhibit the binding of [3H]-S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells ChEMBL. 12798334

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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