Detailed information for compound 1527165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.008 | Formula: C24H33ClN6O6
  • H donors: 2 H acceptors: 3 LogP: 2.92 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1[N+](=O)[O-])C(=O)N=C(N)N)C.Cl
  • InChi: 1S/C24H32N6O6.ClH/c1-15(18-7-5-16(13-19(18)30(32)33)23(31)27-24(25)26)29-11-9-28(10-12-29)14-17-6-8-20(34-2)22(36-4)21(17)35-3;/h5-8,13,15H,9-12,14H2,1-4H3,(H4,25,26,27,31);1H
  • InChiKey: ADAJDGVTRXJNFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Sodium/hydrogen exchanger 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Sodium\/hydrogen exchanger homolog Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma japonicum ko:K03316 monovalent cation:H+ antiporter, CPA1 family, putative Get druggable targets OG5_127664 All targets in OG5_127664
Giardia lamblia Sodium/hydrogen exchanger 3 Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) sodium/hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Onchocerca volvulus Sodium\/hydrogen exchanger homolog Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma japonicum Sodium/hydrogen exchanger 2, putative Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma japonicum Sodium/hydrogen exchanger 2, putative Get druggable targets OG5_127664 All targets in OG5_127664
Onchocerca volvulus Sodium\/hydrogen exchanger homolog Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) NHE-3 Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127664 All targets in OG5_127664
Brugia malayi sodium/hydrogen exchanger 3 family protein Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma mansoni sodium/hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
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
Loa Loa (eye worm) hypothetical protein 0.004 0.0613 0.0608
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0188 0.5726 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0753 0.0273
Loa Loa (eye worm) hypothetical protein 0.01 0.2687 0.2806
Echinococcus granulosus sodium:hydrogen exchanger 0.01 0.2687 0.2836
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.01 0.2687 0.2836
Echinococcus multilocularis GPCR, family 2 0.0047 0.0883 0.0932
Schistosoma mansoni hypothetical protein 0.0103 0.2789 0.3106
Leishmania major hypothetical protein, conserved 0.0036 0.0493 0.0456
Loa Loa (eye worm) beta-lactamase 0.0036 0.0493 0.0481
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0883 0.0932
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0081 0.203 0.2142
Brugia malayi PHD-finger family protein 0.0024 0.008 0.0043
Toxoplasma gondii hypothetical protein 0.005 0.0976 0.0922
Loa Loa (eye worm) hypothetical protein 0.0037 0.0533 0.0524
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0493 0.063
Echinococcus granulosus geminin 0.0165 0.4952 0.5226
Brugia malayi glutaminase DH11.1 0.0282 0.8979 0.9474
Loa Loa (eye worm) NHE-3 0.01 0.2687 0.2806
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0493 0.063
Loa Loa (eye worm) hypothetical protein 0.0036 0.0493 0.0481
Brugia malayi beta-lactamase 0.0036 0.0493 0.0481
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0147 0.4332 0.4038
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0053 0.1084 0.0621
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.4432 0.4655
Leishmania major hypothetical protein, conserved 0.005 0.0962 0.0927
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0493 0.063
Plasmodium falciparum enoyl-acyl carrier reductase 0.0188 0.5726 1
Brugia malayi Muscleblind-like protein 0.0296 0.9475 1
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0962 0.0493
Brugia malayi hypothetical protein 0.005 0.0962 0.0978
Echinococcus multilocularis muscleblind protein 1 0.0296 0.9475 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.0013 0.0013
Brugia malayi hypothetical protein 0.0032 0.0352 0.0331
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.01 0.2687 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1624 0.168
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.01 0.2687 0.2836
Brugia malayi beta-lactamase family protein 0.0036 0.0493 0.0481
Loa Loa (eye worm) hypothetical protein 0.0042 0.0678 0.0677
Mycobacterium ulcerans lipase LipD 0.0036 0.0493 0.0508
Loa Loa (eye worm) glutaminase 0.0282 0.8979 0.9474
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.4332 0.431
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0493 0.0549
Echinococcus multilocularis sodium:hydrogen exchanger 0.01 0.2687 0.2836
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0081 0.203 0.2142
Onchocerca volvulus 0.0036 0.0493 0.1715
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.7247 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0493 0.0481
Loa Loa (eye worm) hypothetical protein 0.015 0.4432 0.4655
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0188 0.5726 0.6361
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0522 0.0551
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0493 0.0549
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0883 0.0932
Loa Loa (eye worm) hypothetical protein 0.005 0.0962 0.0978
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.01 0.2687 0.2806
Schistosoma mansoni hypothetical protein 0.0165 0.4952 0.5515
Brugia malayi Bromodomain containing protein 0.0037 0.0531 0.0521
Brugia malayi sodium/hydrogen exchanger 3 family protein 0.01 0.2687 0.2806
Mycobacterium tuberculosis Conserved hypothetical protein 0.0164 0.4908 0.6755
Schistosoma mansoni hypothetical protein 0.0165 0.4952 0.5515
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0493 0.0521
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1253 0.1322
Loa Loa (eye worm) hypothetical protein 0.0036 0.0493 0.0481
Loa Loa (eye worm) hypothetical protein 0.0103 0.2789 0.2914
Loa Loa (eye worm) hypothetical protein 0.0296 0.9475 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0883 0.0894
Echinococcus granulosus sodium:hydrogen exchanger 0.01 0.2687 0.2836
Loa Loa (eye worm) hypothetical protein 0.0047 0.0883 0.0894
Loa Loa (eye worm) hypothetical protein 0.0296 0.9475 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0493 0.0521
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.01 0.2687 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0493 0.063
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.2789 0.2914
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0883 0.0932
Loa Loa (eye worm) hypothetical protein 0.0036 0.0493 0.0481
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0883 0.0932
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.01 0.2687 1
Entamoeba histolytica hypothetical protein 0.0037 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0493 0.0481
Entamoeba histolytica hypothetical protein 0.0037 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.01 0.2687 0.2806
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0883 0.0894
Schistosoma mansoni glutaminase 0.0282 0.8979 1
Onchocerca volvulus 0.0036 0.0493 0.1715
Giardia lamblia Sodium/hydrogen exchanger 3 0.01 0.2687 0.5
Mycobacterium tuberculosis Conserved protein 0.0036 0.0493 0.063
Echinococcus multilocularis muscleblind protein 0.0296 0.9475 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0493 0.063
Schistosoma mansoni hypothetical protein 0.0022 0.0013 0.0014
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0753 0.0273
Mycobacterium ulcerans hypothetical protein 0.0164 0.4908 0.5446
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.0013 0.0013
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.01 0.2687 0.2836
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.4432 0.4655
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0962 0.0897
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0493 0.0798
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0962 0.0493
Entamoeba histolytica hypothetical protein 0.0037 0.0522 1
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0962 0.0897
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0493 0.0481
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0188 0.5726 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.01 0.2687 0.2836
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0962 0.0493
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0493 0.0481
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0451 0.0476
Mycobacterium ulcerans glutaminase 0.0282 0.8979 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1253 0.1322
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0188 0.5726 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.015 0.4432 0.4655
Schistosoma mansoni bromodomain containing protein 0.0062 0.1373 0.1529
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0522 0.0581
Schistosoma mansoni hypothetical protein 0.0047 0.0883 0.0983
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.01 0.2687 0.2836
Brugia malayi Bromodomain containing protein 0.0073 0.1768 0.1832
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0493 0.063
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0522 0.0551
Trichomonas vaginalis glutaminase, putative 0.0282 0.8979 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0451 0.0476
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.01 0.2687 0.2836
Echinococcus multilocularis geminin 0.0165 0.4952 0.5226
Trichomonas vaginalis hypothetical protein 0.0188 0.5726 0.6166
Loa Loa (eye worm) hypothetical protein 0.01 0.2687 0.2806
Loa Loa (eye worm) hypothetical protein 0.0036 0.0493 0.0481
Brugia malayi hypothetical protein 0.0037 0.0522 0.0511
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0493 0.0508
Brugia malayi beta-lactamase family protein 0.0036 0.0493 0.0481
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0188 0.5726 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0753 0.0273
Schistosoma mansoni hypothetical protein 0.0047 0.0883 0.0983
Schistosoma mansoni hypothetical protein 0.0037 0.0522 0.0581
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0311 1 1
Schistosoma mansoni sodium/hydrogen exchanger 0.01 0.2687 0.2992
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0188 0.5726 1
Schistosoma mansoni hypothetical protein 0.0047 0.0883 0.0983
Mycobacterium ulcerans beta-lactamase 0.0036 0.0493 0.0508
Mycobacterium leprae Probable lipase LipE 0.0036 0.0493 0.0798
Mycobacterium tuberculosis Conserved protein 0.0036 0.0493 0.063
Echinococcus granulosus GPCR family 2 0.0047 0.0883 0.0932
Loa Loa (eye worm) sodium/hydrogen exchanger 0.01 0.2687 0.2806
Onchocerca volvulus 0.0036 0.0493 0.1715
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0311 1 1
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0493 0.063
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0753 0.0273
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0311 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0493 0.0508
Echinococcus multilocularis sodium:hydrogen exchanger 0.01 0.2687 0.2836
Mycobacterium tuberculosis Conserved protein 0.0036 0.0493 0.063
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0188 0.5726 0.789
Entamoeba histolytica hypothetical protein 0.0037 0.0522 1
Echinococcus granulosus muscleblind protein 0.0296 0.9475 1
Loa Loa (eye worm) glutaminase 2 0.0282 0.8979 0.9474
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0883 0.0894
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.4332 0.4038
Schistosoma mansoni hypothetical protein 0.0047 0.0883 0.0983
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.01 0.2687 0.2992
Mycobacterium ulcerans hypothetical protein 0.0036 0.0493 0.0508

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18.7 nM Inhibition of NHE1-mediated rat platelet swelling ChEMBL. 19433354

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

No literature references available for this target.

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