Detailed information for compound 1823615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.173 | Formula: C32H43ClN6O6
  • H donors: 7 H acceptors: 6 LogP: 2.28 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: O[C@@H]1CC[C@@H]2[C@H](C1)N([C@@H](C2)C(=O)NCCCCNC(=N)N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(c(c1)Cl)O)O
  • InChi: 1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28+/m0/s1
  • InChiKey: LNFDGLKYPWLQGX-UFIMWVCZSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 3 Starlite/ChEMBL References
Homo sapiens protease, serine, 2 (trypsin 2) References
Homo sapiens protease, serine, 1 (trypsin 1) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.077 0.3118 0.3118
Onchocerca volvulus 0.0025 0.0037 0.0122
Schistosoma mansoni hypothetical protein 0.0042 0.0106 0.0156
Onchocerca volvulus 0.0025 0.0037 0.0122
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1147 0.4679 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0353 0.0353
Brugia malayi Trypsin family protein 0.0344 0.1358 0.1358
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0021 0.0044
Mycobacterium ulcerans hypothetical protein 0.0025 0.0037 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0712 0.2879 0.3936
Echinococcus multilocularis Niemann Pick C1 protein 0.0145 0.0533 0.0729
Loa Loa (eye worm) hypothetical protein 0.0111 0.0391 0.0391
Schistosoma mansoni survival motor neuron protein 0.0104 0.0364 0.0534
Echinococcus granulosus GA binding protein alpha chain 0.0085 0.0283 0.0604
Echinococcus granulosus geminin 0.0175 0.0656 0.1402
Schistosoma mansoni microtubule-associated protein tau 0.0712 0.2879 0.4225
Echinococcus multilocularis expressed conserved protein 0.0095 0.0327 0.0448
Schistosoma mansoni eyes absent homolog 0.0103 0.0358 0.0526
Echinococcus granulosus microtubule associated protein 2 0.0712 0.2879 0.6153
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1784 0.7314 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.1147 0.4679 0.6397
Echinococcus multilocularis transcription factor eb 0.0111 0.0393 0.0538
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Schistosoma mansoni hypothetical protein 0.0042 0.0106 0.0156
Echinococcus granulosus GPCR family 2 0.077 0.3118 0.6664
Schistosoma mansoni hypothetical protein 0.077 0.3118 0.4575
Echinococcus granulosus expressed conserved protein 0.0095 0.0327 0.07
Brugia malayi Ets-domain containing protein 0.0085 0.0283 0.0283
Brugia malayi hypothetical protein 0.0103 0.0358 0.0358
Brugia malayi Trypsin family protein 0.0025 0.0037 0.0037
Echinococcus granulosus Mastin 0.0025 0.0037 0.0079
Loa Loa (eye worm) fli-1 protein 0.0257 0.0995 0.0995
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 0.1358 0.1993
Brugia malayi hypothetical protein 0.0017 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0072 0.0232 0.0232
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0113 0.0154
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0085 0.0283 0.0283
Echinococcus granulosus transcription factor eb 0.0111 0.0393 0.0841
Onchocerca volvulus 0.0025 0.0037 0.0122
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0128 0.0188
Echinococcus granulosus glycoprotein Antigen 5 0.0025 0.0037 0.0079
Loa Loa (eye worm) hypothetical protein 0.0103 0.0358 0.0358
Schistosoma mansoni hypothetical protein 0.0175 0.0656 0.0963
Schistosoma mansoni hypothetical protein 0.0025 0.0037 0.0054
Brugia malayi Protein kinase domain containing protein 0.0021 0.0021 0.0021
Echinococcus granulosus Niemann Pick C1 protein 0.0145 0.0533 0.114
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Brugia malayi hypothetical protein 0.0511 0.2049 0.2049
Echinococcus multilocularis glycoprotein Antigen 5 0.0025 0.0037 0.005
Schistosoma mansoni gabp alpha 0.0085 0.0283 0.0415
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0037 0.0054
Echinococcus granulosus mitogen activated protein kinase 0.1147 0.4679 1
Trichomonas vaginalis CMGC family protein kinase 0.1147 0.4679 1
Echinococcus granulosus transmembrane protease serine 3 0.0025 0.0037 0.0079
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0111 0.0393 0.0393
Echinococcus multilocularis Niemann Pick C1 protein 0.0102 0.0353 0.0482
Loa Loa (eye worm) hypothetical protein 0.0344 0.1358 0.1358
Schistosoma mansoni hypothetical protein 0.1663 0.6815 1
Schistosoma mansoni serine/threonine protein kinase 0.1147 0.4679 0.6866
Schistosoma mansoni ets-related 0.0257 0.0995 0.146
Loa Loa (eye worm) pigment dispersing factor receptor c 0.2432 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0037 0.0037
Brugia malayi Trypsin-like protease protein 5 0.0025 0.0037 0.0037
Echinococcus granulosus survival motor neuron protein 1 0.0511 0.2049 0.4378
Echinococcus granulosus Niemann Pick C1 protein 0.0102 0.0353 0.0754
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0128 0.0273
Schistosoma mansoni patched 1 0.0044 0.0113 0.0166
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0104 0.0364 0.0364
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1147 0.4679 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0025 0.0037 0.0037
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.004 0.0086
Trichomonas vaginalis CMGC family protein kinase 0.1147 0.4679 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Brugia malayi hypothetical protein 0.0126 0.0456 0.0456
Brugia malayi follicle stimulating hormone receptor 0.0239 0.0921 0.0921
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.077 0.3118 0.6664
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1147 0.4679 1
Brugia malayi MH2 domain containing protein 0.0123 0.0442 0.0442
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Loa Loa (eye worm) hypothetical protein 0.0025 0.0037 0.0037
Giardia lamblia Kinase, CMGC MAPK 0.1147 0.4679 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1147 0.4679 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0344 0.1358 0.1993
Brugia malayi Trypsin family protein 0.0025 0.0037 0.0037
Echinococcus multilocularis protein patched 0.0044 0.0113 0.0154
Loa Loa (eye worm) hypothetical protein 0.0511 0.2049 0.2049
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0128 0.0175
Brugia malayi hypothetical protein 0.0025 0.0037 0.0037
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0113 0.0113
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0025 0.0037 0.0079
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0021 0.513
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.004 0.0086
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.004 0.0086
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.004 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0456 0.0456
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0239 0.0921 0.0921
Echinococcus multilocularis geminin 0.0175 0.0656 0.0897
Loa Loa (eye worm) hypothetical protein 0.0103 0.0358 0.0358
Onchocerca volvulus Huntingtin homolog 0.0126 0.0456 0.3253
Echinococcus multilocularis mitogen activated protein kinase 0.1147 0.4679 0.6397
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Brugia malayi Ets-domain containing protein 0.0085 0.0283 0.0283
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0128 0.0188
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0037 0.0054
Loa Loa (eye worm) latrophilin receptor protein 2 0.077 0.3118 0.3118
Leishmania major hypothetical protein, conserved 0.0026 0.004 0.0086
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0113 0.0241
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0037 0.0054
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0128 0.0128
Echinococcus multilocularis survival motor neuron protein 1 0.0511 0.2049 0.2801
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0128 0.0175
Echinococcus multilocularis transmembrane protease serine 3 0.0025 0.0037 0.005
Schistosoma mansoni hypothetical protein 0.0042 0.0106 0.0156
Loa Loa (eye worm) hypothetical protein 0.2432 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0113 0.0241
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.077 0.3118 0.3118
Trichomonas vaginalis CMGC family protein kinase 0.1147 0.4679 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0037 0.0054
Brugia malayi Latrophilin receptor protein 2 0.077 0.3118 0.3118
Schistosoma mansoni hypothetical protein 0.077 0.3118 0.4575
Onchocerca volvulus 0.0025 0.0037 0.0122
Brugia malayi hypothetical protein 0.0026 0.004 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0128 0.0188
Loa Loa (eye worm) hypothetical protein 0.0044 0.0113 0.0113
Trypanosoma brucei protein kinase, putative 0.1147 0.4679 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0021 0.0021
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0128 0.0273
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0102 0.0353 0.5
Echinococcus multilocularis GA binding protein alpha chain 0.0085 0.0283 0.0386
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0025 0.0037 0.0079
Leishmania major hypothetical protein, conserved 0.0021 0.0021 0.0044
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0021 0.0021
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0037 0.005
Schistosoma mansoni hypothetical protein 0.0025 0.0037 0.0054
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.077 0.3118 0.4263
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0021 0.0044
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1147 0.4679 1
Brugia malayi Trypsin family protein 0.0025 0.0037 0.0037
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1147 0.4679 1
Echinococcus granulosus mitogen activated protein kinase 3 0.1147 0.4679 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1147 0.4679 1
Schistosoma mansoni hypothetical protein 0.0021 0.0021 0.003
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.0442 0.0442
Echinococcus multilocularis protein dispatched 1 0.005 0.0138 0.0189
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0021 0.513
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1147 0.4679 0.4679
Echinococcus multilocularis enteropeptidase 0.0025 0.0037 0.005
Loa Loa (eye worm) hypothetical protein 0.0344 0.1358 0.1358
Onchocerca volvulus 0.0344 0.1358 1
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0021 0.0044
Onchocerca volvulus 0.0025 0.0037 0.0122
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0103 0.0359 0.0527
Loa Loa (eye worm) hypothetical protein 0.1663 0.6815 0.6815
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.0442 0.0442
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.077 0.3118 0.6664
Brugia malayi Kringle domain containing protein 0.0021 0.0021 0.0021
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0025 0.0037 0.0054
Loa Loa (eye worm) hypothetical protein 0.0025 0.0037 0.0037
Brugia malayi MAP kinase sur-1 0.1147 0.4679 0.4679
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0025 0.0037 0.0054
Loa Loa (eye worm) trypsin family protein 0.0025 0.0037 0.0037
Onchocerca volvulus 0.0319 0.1253 0.9219
Brugia malayi Niemann-Pick C1 protein precursor 0.0102 0.0353 0.0353
Loa Loa (eye worm) hypothetical protein 0.0053 0.0154 0.0154
Echinococcus granulosus enteropeptidase 0.0025 0.0037 0.0079
Brugia malayi Calcitonin receptor-like protein seb-1 0.2432 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.004 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0456 0.0456
Loa Loa (eye worm) hypothetical protein 0.0025 0.0037 0.0037
Onchocerca volvulus Huntingtin homolog 0.0126 0.0456 0.3253
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0025 0.0037 0.005
Loa Loa (eye worm) hypothetical protein 0.0025 0.0037 0.0037
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0128 0.0128
Echinococcus multilocularis GPCR, family 2 0.077 0.3118 0.4263
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0021 0.0028
Echinococcus multilocularis Mastin 0.0025 0.0037 0.005
Schistosoma mansoni hypothetical protein 0.077 0.3118 0.4575
Schistosoma mansoni hypothetical protein 0.0042 0.0106 0.0156
Trichomonas vaginalis CMGC family protein kinase 0.1147 0.4679 1
Brugia malayi latrophilin 2 splice variant baaae 0.1663 0.6815 0.6815
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1147 0.4679 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.077 0.3118 0.4263
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0111 0.0391 0.0391
Schistosoma mansoni hypothetical protein 0.0104 0.0364 0.0534
Onchocerca volvulus 0.0104 0.0364 0.2569
Schistosoma mansoni hypothetical protein 0.0175 0.0656 0.0963
Brugia malayi Fli-1 protein 0.0257 0.0995 0.0995
Loa Loa (eye worm) hypothetical protein 0.0026 0.004 0.004
Brugia malayi CHE-14 protein 0.0044 0.0113 0.0113
Schistosoma mansoni cercarial elastase (S01 family) 0.0025 0.0037 0.0054
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.004 0.0086
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.004 1
Schistosoma mansoni hypothetical protein 0.077 0.3118 0.4575

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19 uM Inhibition of trypsin (unknown origin) using benzoyl-L-arginine-p-nitroanilide hydrochloride as substrate preincubated for 5 mins before substrate addition measured after 30 mins ChEMBL. 24261937
Inhibition (binding) Inhibition of thrombin (unknown origin) using z-Gly-Pro-Arg-4MbetaNA-acetate as substrate preincubated at 45.5 uM for 20 mins before substrate addition measured after 20 mins ChEMBL. 24261937

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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