Detailed information for compound 593492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 651.237 | Formula: C39H43ClN4O3
  • H donors: 2 H acceptors: 3 LogP: 7.42 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NCCCCN1CCC(CC1)c1ccc2c(c1OCc1ccncc1)CCCC2
  • InChi: 1S/C39H43ClN4O3/c40-33-12-7-32(8-13-33)39(46)43-34-14-9-31(10-15-34)38(45)42-21-3-4-24-44-25-19-30(20-26-44)36-16-11-29-5-1-2-6-35(29)37(36)47-27-28-17-22-41-23-18-28/h7-18,22-23,30H,1-6,19-21,24-27H2,(H,42,45)(H,43,46)
  • InChiKey: SXMQYKKLPXRIKQ-UHFFFAOYSA-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
Echinococcus granulosus thioredoxin glutathione reductase 0.0098 0.2441 0.5115
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0213 0.0873
Schistosoma mansoni hypothetical protein 0.0165 0.4771 0.4771
Loa Loa (eye worm) hypothetical protein 0.0033 0.0151 0.0617
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.1078 0.4417
Trypanosoma brucei trypanothione reductase 0.0098 0.2441 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Schistosoma mansoni hypothetical protein 0.0112 0.291 0.291
Echinococcus granulosus geminin 0.0165 0.4771 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.2212 0.4635
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0689 0.2368
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0034 0.0184 0.0754
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.2212 0.9061
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0034 0.0184 0.0633
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0225 0.6864 0.8837
Brugia malayi jmjC domain containing protein 0.0095 0.2304 0.7916
Loa Loa (eye worm) hypothetical protein 0.0049 0.0723 0.2964
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Loa Loa (eye worm) glutathione reductase 0.0098 0.2441 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0034 0.0184 0.0184
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0768 0.1609
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0151 0.0518
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0583 0.197
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0225 0.6864 0.8837
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.2212 0.8985
Schistosoma mansoni transcription factor LCR-F1 0.0112 0.291 0.291
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.1703 0.6979
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.1703 0.6979
Echinococcus multilocularis thioredoxin glutathione reductase 0.0098 0.2441 0.5115
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0213 0.0447
Mycobacterium tuberculosis Probable dehydrogenase 0.0225 0.6864 0.8837
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.1703 0.6979
Schistosoma mansoni hypothetical protein 0.0033 0.0151 0.0151
Leishmania major trypanothione reductase 0.0098 0.2441 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0034 0.0184 0.0754
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2212 0.8985
Brugia malayi Probable ClpP-like protease 0.0077 0.1703 0.5853
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0034 0.0184 0.0754
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1622 0.1622
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0098 0.2441 0.2985
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0768 0.1609
Entamoeba histolytica hypothetical protein 0.0112 0.291 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 1
Trypanosoma cruzi trypanothione reductase, putative 0.0098 0.2441 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.1703 0.1703
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.1703 0.357
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.2212 0.7599
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 0.6979
Mycobacterium tuberculosis Probable oxidoreductase 0.025 0.7743 1
Brugia malayi hypothetical protein 0.0112 0.291 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0225 0.6864 0.8837
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0112 0.291 0.61
Plasmodium falciparum glutathione reductase 0.0034 0.0184 0.0754
Plasmodium vivax glutathione reductase, putative 0.0098 0.2441 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.1703 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0213 0.0213
Giardia lamblia NADH oxidase lateral transfer candidate 0.0034 0.0184 0.0832
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.025 0.7743 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.1703 0.6979
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.1703 0.1341
Brugia malayi Thioredoxin reductase 0.0098 0.2441 0.8387
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0034 0.0184 0.0754
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0397 0.0831
Toxoplasma gondii thioredoxin reductase 0.0098 0.2441 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0689 0.2368
Entamoeba histolytica hypothetical protein 0.0112 0.291 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2212 0.8985
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.2304 0.4828
Mycobacterium tuberculosis Probable reductase 0.0225 0.6864 0.8837
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0583 0.197
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.2304 0.4828
Toxoplasma gondii NADPH-glutathione reductase 0.0034 0.0184 0.0754
Echinococcus multilocularis geminin 0.0165 0.4771 1
Brugia malayi glutathione reductase 0.0098 0.2441 0.8387
Plasmodium vivax thioredoxin reductase, putative 0.0098 0.2441 1
Loa Loa (eye worm) thioredoxin reductase 0.0098 0.2441 1
Entamoeba histolytica hypothetical protein 0.0112 0.291 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0112 0.291 0.61
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0034 0.0184 0.0386
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.2212 0.2212
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.2212 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0768 0.0772
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0768 0.0772
Plasmodium falciparum glutathione reductase 0.0098 0.2441 1
Trypanosoma brucei polo-like protein kinase 0.0092 0.2212 0.8985
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2212 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0034 0.0184 0.0386
Entamoeba histolytica hypothetical protein 0.0112 0.291 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0213 0.0447
Schistosoma mansoni kinase 0.0047 0.0626 0.0626
Plasmodium falciparum thioredoxin reductase 0.0034 0.0184 0.0754
Plasmodium falciparum thioredoxin reductase 0.0098 0.2441 1
Giardia lamblia Kinase, PLK 0.0092 0.2212 1
Schistosoma mansoni hypothetical protein 0.0165 0.4771 0.4771
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0225 0.6864 0.8837
Echinococcus granulosus jumonji domain containing protein 0.004 0.0397 0.0831
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0034 0.0184 0.0754
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.1703 0.357
Loa Loa (eye worm) hypothetical protein 0.0048 0.0689 0.2823
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.025 0.7743 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0689 0.2823
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.2212 0.4635
Brugia malayi jmjC domain containing protein 0.0035 0.0213 0.0732
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0213 0.0213
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0225 0.6864 0.874
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.025 0.7743 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 1.29 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.33 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.42 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 62 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 99 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 9.57 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 62 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 99 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.66 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.21812 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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