Detailed information for compound 1049007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.43 | Formula: C17H21N3O6S
  • H donors: 3 H acceptors: 6 LogP: 1.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)N[C@@H](C(=O)O)CNC(=O)c1coc(n1)C
  • InChi: 1S/C17H21N3O6S/c1-9-5-10(2)15(11(3)6-9)27(24,25)20-13(17(22)23)7-18-16(21)14-8-26-12(4)19-14/h5-6,8,13,20H,7H2,1-4H3,(H,18,21)(H,22,23)/t13-/m1/s1
  • InChiKey: LPYZHGQSYMJULB-CYBMUJFWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha V Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha ps integrin, alpha V 1002 aa 908 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved protein 0.0037 0.0624 0.0752
Onchocerca volvulus 0.0259 0.9015 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.1142 0.4744
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.018 0.6045 0.9717
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0624 0.0752
Giardia lamblia PHD finger protein 15 0.0028 0.031 0.1082
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0727 0.1202
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.018 0.6045 0.9717
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0624 0.0672
Schistosoma mansoni integrin alpha 0.0185 0.6222 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0624 0.0672
Mycobacterium tuberculosis Conserved protein 0.0037 0.0624 0.0752
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0624 0.0624
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.1142 0.1889
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0534 0.0883
Schistosoma mansoni kinase 0.0046 0.0999 0.1605
Plasmodium falciparum phd finger protein, putative 0.0028 0.031 0.1447
Loa Loa (eye worm) hypothetical protein 0.0043 0.0873 0.0873
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.031 0.1367
Brugia malayi Pre-SET motif family protein 0.0033 0.0475 0.0607
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.2139 1
Mycobacterium leprae Probable lipase LipE 0.0037 0.0624 0.2018
Brugia malayi MH2 domain containing protein 0.0117 0.3664 0.468
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0242 0.1129
Schistosoma mansoni hypothetical protein 0.0028 0.031 0.0498
Loa Loa (eye worm) hypothetical protein 0.0037 0.0624 0.0624
Echinococcus granulosus arachidonate 5 lipoxygenase 0.012 0.3766 0.6229
Onchocerca volvulus 0.0037 0.0624 0.0693
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.002 0.0093
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.002 0.0025
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.002 0.0093
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0475 0.0787
Echinococcus multilocularis integrin alpha ps 0.0083 0.2372 0.3924
Loa Loa (eye worm) hypothetical protein 0.0033 0.0475 0.0475
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.2139 0.3538
Schistosoma mansoni lipoxygenase 0.012 0.3766 0.6053
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.018 0.6045 1
Echinococcus granulosus peregrin 0.0028 0.031 0.0512
Plasmodium vivax hypothetical protein, conserved 0.0028 0.031 0.1447
Onchocerca volvulus 0.0037 0.0624 0.0693
Loa Loa (eye worm) beta-lactamase 0.0037 0.0624 0.0624
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.3664 0.3664
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0624 0.2018
Echinococcus granulosus peptidase Clp S14 family 0.005 0.1142 0.1889
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0624 0.0672
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0624 0.2259
Loa Loa (eye worm) hypothetical protein 0.0037 0.0624 0.0624
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.002 0.0033
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Mycobacterium ulcerans beta-lactamase 0.0037 0.0624 0.2853
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.031 0.0498
Brugia malayi beta-lactamase family protein 0.0037 0.0624 0.0798
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Loa Loa (eye worm) hypothetical protein 0.014 0.4522 0.4522
Schistosoma mansoni jumonji domain containing protein 0.0073 0.2017 0.3241
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0624 0.2853
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0624 0.0624
Echinococcus granulosus integrin alpha ps 0.0083 0.2372 0.3924
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0624 0.0672
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0624 0.2259
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0624 0.0752
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0475 0.0764
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.2139 0.3438
Schistosoma mansoni hypothetical protein 0.004 0.0744 0.1195
Schistosoma mansoni eyes absent homolog 0.0085 0.2465 0.3961
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.8063 1
Schistosoma mansoni ap endonuclease 0.0021 0.002 0.0032
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.2139 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0624 0.1004
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.1142 0.1395
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0242 0.1046
Schistosoma mansoni integrin alpha-ps 0.0043 0.0873 0.1403
Brugia malayi beta-lactamase 0.0037 0.0624 0.0798
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0475 0.0764
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.4522 0.5776
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.012 0.3766 0.6229
Onchocerca volvulus Alhambra homolog 0.0028 0.031 0.0343
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0475 0.215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.018 0.6045 0.9717
Mycobacterium ulcerans lipase LipD 0.0037 0.0624 0.2853
Brugia malayi jmjC domain containing protein 0.0092 0.2734 0.3492
Echinococcus multilocularis peregrin 0.0028 0.031 0.0512
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.031 0.0512
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.2139 1
Giardia lamblia Kinase, PLK 0.0091 0.2696 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0534 0.0858
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0727 0.1202
Brugia malayi Pre-SET motif family protein 0.0227 0.7829 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0534 0.0858
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.018 0.6045 0.7721
Plasmodium vivax SET domain protein, putative 0.0033 0.0475 0.2223
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.018 0.6045 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.2696 0.4334
Loa Loa (eye worm) hypothetical protein 0.0037 0.0624 0.0624
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.2696 1
Schistosoma mansoni ap endonuclease 0.0021 0.002 0.0032
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.2696 0.446
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.002 0.0033
Brugia malayi jmjC domain containing protein 0.0034 0.0534 0.0682
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 0.5
Schistosoma mansoni lipoxygenase 0.0084 0.2405 0.3866
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0953 0.1037
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0242 0.1129
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.018 0.6045 1
Trichomonas vaginalis set domain proteins, putative 0.0259 0.9015 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0624 0.0752
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.2139 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0534 0.0883
Brugia malayi PHD-finger family protein 0.0028 0.031 0.0395
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.031 0.1367
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0475 0.0764
Trypanosoma brucei polo-like protein kinase 0.0091 0.2696 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.018 0.6045 0.6045
Loa Loa (eye worm) hypothetical protein 0.004 0.0744 0.0744
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0475 0.0787
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.2696 0.2991
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.2696 0.446
Schistosoma mansoni integrin alpha-ps 0.0083 0.2372 0.3813
Echinococcus multilocularis integrin alpha ps 0.0083 0.2372 0.3924
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0534 0.0534
Brugia malayi Probable ClpP-like protease 0.0077 0.2139 0.2732
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.2139 0.3538
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0624 0.1004
Echinococcus multilocularis integrin alpha 3 0.0142 0.4593 0.7598
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.6222 0.7947
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0624 0.0752
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0227 0.7829 0.7829
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.031 0.0512
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.2734 0.4522
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.2696 0.2696
Mycobacterium ulcerans hypothetical protein 0.0037 0.0624 0.2853
Echinococcus granulosus integrin alpha ps 0.004 0.0744 0.123
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0624 0.0672
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.3664 0.3664
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 1
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0624 0.0752
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0624 0.2919
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.2696 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0624 0.1033
Loa Loa (eye worm) hypothetical protein 0.0077 0.2139 0.2139
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0624 0.0752
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0624 0.0798
Toxoplasma gondii ABC1 family protein 0.0037 0.0624 0.2853
Loa Loa (eye worm) hypothetical protein 0.0085 0.2465 0.2465
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0624 0.0752
Toxoplasma gondii hypothetical protein 0.0026 0.0242 0.1046
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.2734 0.4522
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0624 0.2259
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.1142 0.1395
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.002 0.002
Brugia malayi hypothetical protein 0.0085 0.2465 0.3148
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0475 0.0787
Loa Loa (eye worm) hypothetical protein 0.0102 0.3094 0.3094
Loa Loa (eye worm) hypothetical protein 0.0037 0.0624 0.0624
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0028 0.031 0.031
Brugia malayi beta-lactamase family protein 0.0037 0.0624 0.0798
Leishmania major hypothetical protein, conserved 0.0037 0.0624 0.2259
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.2696 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0624 0.1033
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0475 0.0764
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.2696 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2696 0.2975
Loa Loa (eye worm) hypothetical protein 0.0037 0.0624 0.0624
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0953 0.1037
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0624 0.0752
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.2696 0.3444
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0624 0.2853
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.018 0.6045 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.4722 0.4722
Onchocerca volvulus 0.0033 0.0475 0.0527
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1444 0.1444
Trichomonas vaginalis esterase, putative 0.0037 0.0624 0.0672
Loa Loa (eye worm) hypothetical protein 0.0085 0.2465 0.2465
Brugia malayi Bromodomain containing protein 0.0028 0.031 0.0395
Echinococcus multilocularis integrin alpha ps 0.004 0.0744 0.123
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.043 0.0712
Onchocerca volvulus 0.0037 0.0624 0.0693
Loa Loa (eye worm) hypothetical protein 0.0048 0.1071 0.1071
Echinococcus granulosus integrin alpha 3 0.0142 0.4593 0.7598
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.2139 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 41 nM Inhibition of fibrinogen binding to alphavbeta3 integrin ChEMBL. 19574045

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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