Detailed information for compound 379497

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1610.22 | Formula: C77H101ClN22O15
  • H donors: 17 H acceptors: 20 LogP: 2.36 Rotable bonds: 56
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)C)CCCN=C(N)N)CC(C)C)CCCCNC(=O)c1nccnc1N)CCCCNC(=O)c1nccnc1N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C77H101ClN22O15/c1-43(2)36-55(67(105)95-54(19-12-30-90-77(81)82)75(113)100-35-13-20-60(100)72(110)91-44(3)76(114)115)96-66(104)53(18-8-10-29-89-74(112)62-64(80)87-34-32-85-62)93-65(103)52(17-7-9-28-88-73(111)61-63(79)86-33-31-84-61)94-71(109)59(42-101)99-70(108)58(40-48-14-11-27-83-41-48)98-69(107)57(38-46-22-25-51(78)26-23-46)97-68(106)56(92-45(4)102)39-47-21-24-49-15-5-6-16-50(49)37-47/h5-6,11,14-16,21-27,31-34,37,41,43-44,52-60,101H,7-10,12-13,17-20,28-30,35-36,38-40,42H2,1-4H3,(H2,79,86)(H2,80,87)(H,88,111)(H,89,112)(H,91,110)(H,92,102)(H,93,103)(H,94,109)(H,95,105)(H,96,104)(H,97,106)(H,98,107)(H,99,108)(H,114,115)(H4,81,82,90)/t44-,52-,53-,54-,55-,56-,57-,58-,59-,60+/m0/s1
  • InChiKey: QPVBQRQEBQXQMI-LTVSYOCVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Onchocerca volvulus 0.0027 0.0073 0.0203
Echinococcus multilocularis acetylcholinesterase 0.016 0.1635 0.1574
Loa Loa (eye worm) carboxylesterase 0.0027 0.0073 0.0402
Schistosoma mansoni alpha-glucosidase 0.0151 0.1527 0.916
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Onchocerca volvulus 0.0027 0.0073 0.0203
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0212 0.0352
Mycobacterium ulcerans hypothetical protein 0.0025 0.0055 0.0071
Echinococcus granulosus acetylcholinesterase 0.016 0.1635 0.3954
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0212 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.013 0.0719
Schistosoma mansoni alpha-glucosidase 0.0151 0.1527 0.916
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0783 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0055 0.0071
Echinococcus granulosus acetylcholinesterase 0.016 0.1635 0.3954
Mycobacterium tuberculosis Carboxylesterase LipT 0.0027 0.0073 0.0024
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.038 0.1935
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0673 0.7671 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0212 1
Onchocerca volvulus 0.0101 0.0946 1
Brugia malayi hypothetical protein 0.0027 0.0073 0.0402
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0212 0.1169
Loa Loa (eye worm) hypothetical protein 0.016 0.1635 0.9016
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0129 0.127 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0673 0.7671 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0212 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0212 0.2158
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0055 0.0071
Brugia malayi glutathione reductase 0.0051 0.0353 0.1944
Schistosoma mansoni alpha glucosidase 0.0039 0.0212 0.0876
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0353 0.1944
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0212 1
Onchocerca volvulus 0.0053 0.038 0.3651
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0783 1
Brugia malayi Carboxylesterase family protein 0.016 0.1635 0.9016
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.1118 0.1396
Mycobacterium ulcerans carboxylesterase, LipT 0.0027 0.0073 0.0095
Loa Loa (eye worm) carboxylesterase 0.016 0.1635 0.9016
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0129 0.127 0.1596
Loa Loa (eye worm) carboxylesterase 0.0027 0.0073 0.0402
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Trypanosoma brucei trypanothione reductase 0.0051 0.0353 1
Loa Loa (eye worm) acetylcholinesterase 1 0.016 0.1635 0.9016
Echinococcus granulosus tumor protein p63 0.0363 0.4024 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.038 0.2095
Brugia malayi Carboxylesterase family protein 0.0027 0.0073 0.0402
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0055 0.1552
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0055 0.1552
Loa Loa (eye worm) hypothetical protein 0.0025 0.0055 0.0302
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0212 0.2158
Loa Loa (eye worm) hypothetical protein 0.0025 0.0055 0.0302
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0055 0.0302
Loa Loa (eye worm) hypothetical protein 0.0025 0.0055 0.0302
Onchocerca volvulus 0.0027 0.0073 0.0203
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Echinococcus multilocularis acetylcholinesterase 0.016 0.1635 0.1574
Brugia malayi Carboxylesterase family protein 0.0027 0.0073 0.0402
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0055 0.0071
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0353 0.0282
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.1814 0.1753
Leishmania major trypanothione reductase 0.0051 0.0353 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0055 0.0071
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.1814 0.1753
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0212 1
Onchocerca volvulus 0.0027 0.0073 0.0203
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0027 0.0073 0.0024
Echinococcus multilocularis tumor protein p63 0.0363 0.4024 0.398
Mycobacterium tuberculosis Probable oxidoreductase 0.0129 0.127 0.1596
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0212 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0175 0.1814 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.0353 1
Loa Loa (eye worm) hypothetical protein 0.016 0.1635 0.9016
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0673 0.7671 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0129 0.127 0.1596
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0673 0.7671 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0175 0.1814 0.4405
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0353 0.0708
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0055 0.0071
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0055 0.0071
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0783 1
Mycobacterium tuberculosis Probable reductase 0.0116 0.1118 0.1396
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0116 0.1118 0.8749
Echinococcus granulosus carboxylesterase 5A 0.016 0.1635 0.3954
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.1118 0.1396
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0212 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0212 0.6011
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.1118 0.1396
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0212 0.1169
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0673 0.7671 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0673 0.7671 1
Loa Loa (eye worm) glutathione reductase 0.0051 0.0353 0.1944
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.016 0.1635 0.9841
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0673 0.7671 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.013 0.0719
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0055 0.1552
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0175 0.1814 1
Trypanosoma brucei glucosidase, putative 0.0039 0.0212 0.6011
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0783 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0027 0.0073 0.0024
Brugia malayi Carboxylesterase family protein 0.0027 0.0073 0.0402
Brugia malayi Thioredoxin reductase 0.0051 0.0353 0.1944
Echinococcus multilocularis carboxylesterase 5A 0.016 0.1635 0.1574
Brugia malayi Carboxylesterase family protein 0.016 0.1635 0.9016
Brugia malayi Carboxylesterase family protein 0.0027 0.0073 0.0402
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0055 0.0302
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0212 0.014
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.1118 0.1396
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0055 0.0302
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0402
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0055 0.0071
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.0353 1
Onchocerca volvulus 0.0027 0.0073 0.0203
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0673 0.7671 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0212 0.6011
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0212 0.6011
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0212 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.0353 0.0391
Entamoeba histolytica fatty acid elongase, putative 0.0087 0.0783 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.1118 0.1396
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0212 1

Activities

Activity type Activity value Assay description Source Reference
Ratio (functional) = 4 Antiovulatory activity expressed as ratio of rats ovulated/total rats at a dose of 0.5 microg; 4/6 ChEMBL. 8035431

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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