Detailed information for compound 409651

Basic information

Technical information
  • TDR Targets ID: 409651
  • Name: (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl ]carbamoylamino]-3-pyridin-3-ylpropanoyl]amin o]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo- 1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbuta namide
  • MW: 714.676 | Formula: C31H40BrN9O4S
  • H donors: 6 H acceptors: 6 LogP: 3.29 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@@H](C(=O)c1nccs1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cccnc1)NC(=O)N[C@@H](c1ccc(cc1)Br)C
  • InChi: 1S/C31H40BrN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25+/m1/s1
  • InChiKey: UDBRERAFHAOQBV-RYCFVGSHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-(3-pyridyl)propanoyl]amino]-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-3-methyl-butanamide
  • (2S)-2-[[(2S)-2-[[[[(1R)-1-(4-bromophenyl)ethyl]amino]-oxomethyl]amino]-1-oxo-3-(3-pyridyl)propyl]amino]-N-[(1S)-4-guanidino-1-[oxo(2-thiazolyl)methyl]butyl]-3-methylbutanamide
  • (2S)-N-[(2S)-5-[bis(azanyl)methylideneamino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-yl-propanoyl]amino]-3-methyl-butanamide
  • (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-(3-pyridyl)propanoyl]amino]-N-[(1S)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-3-methyl-butyramide
  • (2S)-2-[[(2S)-2-[[[[(1R)-1-(4-bromophenyl)ethyl]amino]-oxomethyl]amino]-1-oxo-3-(3-pyridyl)propyl]amino]-N-[(1S)-4-guanidino-1-[oxo-(2-thiazolyl)methyl]butyl]-3-methylbutanamide
  • (2S)-2-[[(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-3-pyridin-3-yl-propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methyl-butanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor XI Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
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 latrophilin 2 splice variant baaae 0.0033 0.0246 0.0884
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 0.5
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0114 0.02
Toxoplasma gondii hypothetical protein 0.0026 0.0157 0.0298
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2788 0.3273
Echinococcus granulosus lamin dm0 0.0026 0.0157 0.0166
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Onchocerca volvulus 0.0023 0.0114 0.0519
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Loa Loa (eye worm) hypothetical protein 0.0016 0.0026 0.0095
Toxoplasma gondii PAN/Apple domain-containing protein 0.0023 0.0114 0.02
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0462 0.0446
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Loa Loa (eye worm) hypothetical protein 0.0021 0.0093 0.0333
Brugia malayi Kringle domain containing protein 0.0021 0.0093 0.0333
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0026 0.0095
Loa Loa (eye worm) hypothetical protein 0.0147 0.1716 0.6155
Schistosoma mansoni intermediate filament proteins 0.0026 0.0157 0.0166
Toxoplasma gondii microneme protein MIC17C 0.0023 0.0114 0.02
Echinococcus granulosus microtubule associated protein 2 0.0673 0.8483 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.0026 0.0095
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0114 0.0409
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0157 0.0907
Echinococcus multilocularis musashi 0.0026 0.0157 0.0141
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0093 0.0151
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.08 0.1767
Onchocerca volvulus 0.0147 0.1716 1
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0023 0.0114 0.02
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0114 0.0409
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0114 0.0409
Toxoplasma gondii microneme protein, putative 0.0023 0.0114 0.02
Echinococcus multilocularis lamin 0.0026 0.0157 0.0141
Echinococcus multilocularis Tolloid protein 1 0.0016 0.0026 0.001
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.08 0.1767
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 0.5
Echinococcus multilocularis fibrillin 1 0.0016 0.0026 0.001
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0017 0.006
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0462 0.0526
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0157 0.0564
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0462 0.4744
Loa Loa (eye worm) hypothetical protein 0.0049 0.0445 0.1595
Onchocerca volvulus 0.0023 0.0114 0.0519
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0462 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0445 0.1595
Onchocerca volvulus 0.0023 0.0114 0.0519
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.08 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.08 0.0785
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 1
Brugia malayi hypothetical protein 0.0147 0.1716 0.6155
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0093 0.009
Brugia malayi Fibulin-1 precursor 0.0016 0.0026 0.0095
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0114 0.0409
Onchocerca volvulus 0.0023 0.0114 0.0519
Brugia malayi hypothetical protein 0.023 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 0.5
Toxoplasma gondii microneme protein MIC17A 0.0023 0.0114 0.02
Toxoplasma gondii microneme protein MIC4 0.0023 0.0114 0.02
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Schistosoma mansoni survival motor neuron protein 0.0047 0.0424 0.0481
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0093 0.5
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0114 0.02
Onchocerca volvulus 0.0026 0.0157 0.0774
Onchocerca volvulus 0.0047 0.0424 0.2355
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0026 0.0095
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0462 0.5
Leishmania major hypothetical protein, conserved 0.0021 0.0093 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0017 0.006
Schistosoma mansoni hypothetical protein 0.0033 0.0246 0.0271
Toxoplasma gondii microneme protein MIC17B 0.0023 0.0114 0.02
Onchocerca volvulus 0.0023 0.0114 0.0519
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 1
Toxoplasma gondii hypothetical protein 0.0023 0.0114 0.02
Onchocerca volvulus 0.0023 0.0114 0.0519
Echinococcus multilocularis laminin 0.0016 0.0026 0.001
Onchocerca volvulus 0.0023 0.0114 0.0519
Echinococcus granulosus lamin 0.0026 0.0157 0.0166
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0114 0.02
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0093 0.0333
Loa Loa (eye worm) hypothetical protein 0.0026 0.0157 0.0564
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0017 0.006
Onchocerca volvulus 0.0023 0.0114 0.0519
Echinococcus granulosus intermediate filament protein 0.0026 0.0157 0.0166
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.08 0.0926
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Schistosoma mansoni lamin 0.0026 0.0157 0.0166
Toxoplasma gondii PAN domain-containing protein 0.0356 0.4408 1
Brugia malayi Probable ClpP-like protease 0.0076 0.08 0.2872
Schistosoma mansoni egf-like domain protein 0.0016 0.0026 0.0011
Onchocerca volvulus 0.0023 0.0114 0.0519
Loa Loa (eye worm) hypothetical protein 0.0016 0.0026 0.0095
Schistosoma mansoni lamin 0.0026 0.0157 0.0166
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0157 0.0564
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0445 0.1595
Echinococcus multilocularis lamin dm0 0.0026 0.0157 0.0141
Echinococcus multilocularis microtubule associated protein 2 0.0673 0.8483 0.848
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.0026 0.0095
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0093 0.0076
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.0026 0.0095
Schistosoma mansoni microtubule-associated protein tau 0.0673 0.8483 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2788 0.2776
Loa Loa (eye worm) hypothetical protein 0.0026 0.0151 0.0542
Echinococcus granulosus laminin 0.0016 0.0026 0.0011
Schistosoma mansoni hypothetical protein 0.0021 0.0093 0.009
Brugia malayi intermediate filament protein 0.0026 0.0157 0.0564
Toxoplasma gondii hypothetical protein 0.0023 0.0114 0.02
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0445 0.1595
Loa Loa (eye worm) hypothetical protein 0.0023 0.0114 0.0409
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0114 0.02
Schistosoma mansoni hypothetical protein 0.0047 0.0424 0.0481
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0114 0.0409
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.08 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0026 0.0095
Loa Loa (eye worm) hypothetical protein 0.0033 0.0246 0.0884
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Onchocerca volvulus 0.0023 0.0114 0.0519
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0157 0.0564
Echinococcus granulosus Tolloid protein 1 0.0016 0.0026 0.0011
Toxoplasma gondii PAN domain-containing protein 0.0356 0.4408 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0026 0.0095
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0424 0.1522
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.08 1
Toxoplasma gondii subtilisin SUB12 0.0023 0.0114 0.02
Onchocerca volvulus 0.0023 0.0114 0.0519
Brugia malayi PAN domain containing protein 0.0023 0.0114 0.0409
Onchocerca volvulus 0.0021 0.0093 0.0392
Brugia malayi Protein kinase domain containing protein 0.0021 0.0093 0.0333
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.08 0.0926
Onchocerca volvulus 0.0026 0.0157 0.0774
Loa Loa (eye worm) hypothetical protein 0.0015 0.0017 0.006
Loa Loa (eye worm) hypothetical protein 0.0076 0.08 0.2872
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0016 0.0026 0.0011
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0157 0.0907
Loa Loa (eye worm) hypothetical protein 0.023 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0026 0.0095

Activities

Activity type Activity value Assay description Source Reference
2aPTT (functional) = 2.4 uM Anticoagulant activity in human plasma measured by activated prothrombin time ChEMBL. 17181160
2PT (functional) = 31 uM Anticoagulant activity in human plasma measured by prothrombin time ChEMBL. 17181160
IC50 (binding) = 12 nM Inhibition of factor 11a ChEMBL. 17181160
IC50 (functional) = 12 nM Anticoagulant activity in human plasma ChEMBL. 17181160
IC50 (binding) = 12 nM Inhibition of factor 11a ChEMBL. 17181160
IC50 (binding) = 1400 nM Inhibition of factor 10a ChEMBL. 17181160
IC50 (binding) = 1400 nM Inhibition of thrombin ChEMBL. 17181160
IC50 (binding) = 1400 nM Inhibition of factor 10a ChEMBL. 17181160
IC50 (binding) = 1400 nM Inhibition of thrombin ChEMBL. 17181160
Selectivity ratio (binding) = 200 Selectivity for factor 11a over factor 10a ChEMBL. 17181160

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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