Detailed information for compound 1512625

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 662.11 | Formula: C29H32ClN5O9S
  • H donors: 1 H acceptors: 7 LogP: 2.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)OC)S(=O)(=O)N1c2ccc(cc2[C@@](C1=O)(N1C[C@@H](C[C@H]1C(=O)N(C)C)O)c1cnc(nc1OC)OC)Cl
  • InChi: 1S/C29H32ClN5O9S/c1-33(2)26(37)22-12-17(36)15-34(22)29(20-14-31-28(44-6)32-25(20)43-5)19-11-16(30)7-9-21(19)35(27(29)38)45(39,40)24-10-8-18(41-3)13-23(24)42-4/h7-11,13-14,17,22,36H,12,15H2,1-6H3/t17-,22+,29-/m1/s1
  • InChiKey: LGZSJWGVSJWHSN-HHCKTEBMSA-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
Homo sapiens arginine vasopressin receptor 1A Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1B Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References
Homo sapiens oxytocin 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
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883
Plasmodium vivax SET domain protein, putative 0.0034 0.1108 0.6637
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0109 0.3945 1
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.1504 0.3192
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0098 0.3532 0.8837
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0015 0.0388 0.2228
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.1108 0.1616
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.3883 1
Plasmodium falciparum thioredoxin reductase 0.0043 0.145 0.9521
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0388 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0043 0.145 0.2985
Brugia malayi glutathione reductase 0.0043 0.145 0.1471
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.2434 0.3947
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.1108 0.1568
Trichomonas vaginalis mercuric reductase, putative 0.0015 0.0388 0.0388
Trypanosoma brucei polo-like protein kinase 0.0107 0.3883 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0159 0.5876 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0015 0.0388 0.2228
Toxoplasma gondii NADPH-glutathione reductase 0.0015 0.0388 0.1509
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0098 0.3532 0.8837
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.2434 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0015 0.0388 0.1509
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0015 0.0388 0.0352
Giardia lamblia Kinase, PLK 0.0107 0.3883 1
Brugia malayi Pre-SET motif family protein 0.0236 0.8765 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.3883 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.1108 0.1568
Mycobacterium tuberculosis Probable dehydrogenase 0.0098 0.3532 0.8837
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.2434 1
Trypanosoma cruzi trypanothione reductase, putative 0.0043 0.145 0.3039
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0164 0.6051 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.3883 1
Brugia malayi Thioredoxin reductase 0.0043 0.145 0.1471
Loa Loa (eye worm) acetyltransferase 0.0164 0.6051 0.6836
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.2434 0.383
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.2434 0.383
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0011 0.0239 0.0059
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1834 0.1834
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.1656 0.6772
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.3883 0.3765
Loa Loa (eye worm) thioredoxin reductase 0.0043 0.145 0.1471
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.1108 0.1568
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.1656 0.6772
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.1504 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.1108 0.1568
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.1108 0.1568
Plasmodium falciparum glutathione reductase 0.0043 0.145 0.9521
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0048 0.1656 0.1656
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0388 0.0233
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0164 0.6051 1
Leishmania major trypanothione reductase 0.0043 0.145 0.3039
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0236 0.8765 1
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.1108 0.1568
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.1108 0.4495
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.2434 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0015 0.0388 0.0341
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.1656 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.1656 0.2581
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.1472 0.2189
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0388 0.5
Mycobacterium tuberculosis Probable reductase 0.0098 0.3532 0.8837
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0098 0.3532 0.8837
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.3883 0.6495
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.3883 0.4308
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.2434 0.575
Loa Loa (eye worm) glutathione reductase 0.0043 0.145 0.1471
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0015 0.0388 0.0341
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.2434 0.5853
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0109 0.3945 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0048 0.1656 0.1656
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883
Schistosoma mansoni kinase 0.0054 0.1887 0.2898
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0011 0.0239 0.0059
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.2434 0.383
Loa Loa (eye worm) hypothetical protein 0.0034 0.1108 0.1072
Mycobacterium tuberculosis Probable oxidoreductase 0.0109 0.3945 1
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.3883 1
Brugia malayi acetyltransferase, GNAT family protein 0.0164 0.6051 0.6836
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.3883 0.4308
Plasmodium vivax glutathione reductase, putative 0.0043 0.145 0.8737
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1834 0.1834
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.1472 0.2257
Trichomonas vaginalis glutathione reductase, putative 0.0015 0.0388 0.0388
Plasmodium vivax thioredoxin reductase, putative 0.0043 0.145 0.8737
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.2434 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0109 0.3945 1
Trypanosoma brucei trypanothione reductase 0.0043 0.145 0.3039
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.3883 0.6302
Treponema pallidum NADH oxidase 0.0015 0.0388 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.106 0.1533
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883
Toxoplasma gondii thioredoxin reductase 0.0043 0.145 0.5917
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0015 0.0388 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.3883 0.6302
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0098 0.3532 0.8837
Brugia malayi Pre-SET motif family protein 0.0034 0.1108 0.1072
Onchocerca volvulus 0.0034 0.1108 0.0937
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3883 0.3883

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.6 nM Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting ChEMBL. 21605973
Ki (binding) = 45 nM Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting ChEMBL. 21605973
Ki (binding) = 173 nM Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting ChEMBL. 21605973
Ki (binding) = 636 nM Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting ChEMBL. 21605973

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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