Detailed information for compound 604078

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.52 | Formula: C31H34Cl2N2O2
  • H donors: 1 H acceptors: 1 LogP: 7.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1C1CCN(CC1)CCCCNC(=O)c1ccc(cc1)/C=C/c1cc(Cl)cc(c1)Cl
  • InChi: 1S/C31H34Cl2N2O2/c1-37-30-7-3-2-6-29(30)25-14-18-35(19-15-25)17-5-4-16-34-31(36)26-12-10-23(11-13-26)8-9-24-20-27(32)22-28(33)21-24/h2-3,6-13,20-22,25H,4-5,14-19H2,1H3,(H,34,36)/b9-8+
  • InChiKey: BGFRFVVCCYIKFC-CMDGGOBGSA-N  

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
Schistosoma mansoni hypothetical protein 0.0041 0.1716 0.6015
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0962 1
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.2146 0.7525
Echinococcus multilocularis cyclic AMP responsive element binding protein 0.0002 0.003 0.0044
Onchocerca volvulus Netrin receptor homolog 0.0031 0.1258 0.4568
Onchocerca volvulus 0.0024 0.0962 0.3493
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0234 0.0546
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0234 0.0819
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0659 0.6071
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0962 0.0962
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0234 0.0546
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0234 0.0546
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0234 0.0234
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0031 0.1258 0.187
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0962 0.4187
Schistosoma mansoni ankyrin 23/unc44 0.0031 0.1258 0.441
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0962 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2146 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0234 0.0234
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0.0234 0.0347
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0234 0.0234
Echinococcus granulosus Ankyrin 0.0031 0.1269 0.1887
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0234 0.0614
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0701 0.6617
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1471 0.2187
Echinococcus multilocularis Ankyrin 0.0031 0.1269 0.1887
Loa Loa (eye worm) hypothetical protein 0.0018 0.0701 0.0701
Brugia malayi MAP kinase sur-1 0.0051 0.2146 0.2146
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0234 0.0614
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0234 0.0614
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0659 0.6071
Brugia malayi hypothetical protein 0.0002 0.003 0.003
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.2146 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0962 1
Brugia malayi Hypothetical 84.0 kDa protein T23G5.2 in chromosome III 0.0004 0.0109 0.0109
Echinococcus multilocularis cyclic AMP dependent transcription factor ATF 6 0.0002 0.003 0.0044
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2146 1
Loa Loa (eye worm) bZIP transcription factor family protein 0.0002 0.003 0.003
Brugia malayi bZIP transcription factor family protein 0.0002 0.003 0.003
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0031 0.1258 0.1258
Echinococcus granulosus expressed protein 0.0002 0.003 0.0044
Loa Loa (eye worm) hypothetical protein 0.0007 0.0234 0.0234
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.2146 0.2146
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1471 0.5158
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0002 0.003 0.0044
Echinococcus multilocularis cAMP responsive element binding protein 3 0.0002 0.003 0.0044
Schistosoma mansoni hypothetical protein 0.0002 0.003 0.0104
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0962 0.4187
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0234 0.0234
Brugia malayi bZIP transcription factor family protein 0.0083 0.3526 0.3526
Schistosoma mansoni camp-response element binding protein-related 0.0002 0.003 0.0104
Loa Loa (eye worm) hypothetical protein 0.0024 0.0962 0.0962
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0962 0.5884
Brugia malayi hypothetical protein 0.0065 0.2754 0.2754
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2146 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0002 0.003 0.0044
Echinococcus multilocularis jun protein 0.0083 0.3526 0.5241
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0234 0.0234
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0234 0.0614
Echinococcus multilocularis expressed protein 0.0002 0.003 0.0044
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0234 0.0234
Onchocerca volvulus 0.0002 0.003 0.0108
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0234 0.0614
Brugia malayi Uncoordinated protein 44 0.0031 0.1258 0.1258
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0962 1
Entamoeba histolytica hypothetical protein 0.0036 0.1471 1
Schistosoma mansoni hypothetical protein 0.0068 0.2852 1
Schistosoma mansoni camp-response element binding protein-related 0.0002 0.003 0.0104
Schistosoma mansoni camp-response element binding protein-related 0.0002 0.003 0.0104
Onchocerca volvulus 0.0007 0.0234 0.0849
Brugia malayi bZIP transcription factor family protein 0.0002 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0018 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.0018 0.0701 0.0701
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2146 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2146 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0962 0.4187
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0234 0.0614
Echinococcus granulosus nuclear factor of activated T cells 5 0.0158 0.6726 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0962 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0962 0.0962
Onchocerca volvulus 0.0007 0.0234 0.0849
Loa Loa (eye worm) hypothetical protein 0.0031 0.1269 0.1269
Entamoeba histolytica hypothetical protein 0.0036 0.1471 1
Loa Loa (eye worm) bZIP transcription factor family protein 0.0002 0.003 0.003
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0701 1
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.2146 0.3191
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0234 0.0546
Onchocerca volvulus 0.0065 0.2754 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0234 0.0614
Loa Loa (eye worm) hypothetical protein 0.0002 0.003 0.003
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0234 0.0614
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0031 0.1258 0.187
Brugia malayi bZIP transcription factor family protein 0.0002 0.003 0.003
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1471 0.2187
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0962 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.2146 1
Entamoeba histolytica hypothetical protein 0.0036 0.1471 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0701 0.6421
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.2146 0.3191
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.2146 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0701 0.5
Schistosoma mansoni hypothetical protein 0.0004 0.0103 0.036
Echinococcus granulosus fos transcription factor 0.0002 0.003 0.0044
Schistosoma mansoni camp-response element binding protein 0.0002 0.003 0.0104
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0234 0.0234
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0962 0.5884
Schistosoma mansoni retinaldehyde binding protein-related 0.0004 0.0109 0.0381
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0234 0.0614
Schistosoma mansoni hypothetical protein 0.0036 0.1471 0.5158
Mycobacterium ulcerans hypothetical protein 0.0024 0.0962 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0962 1
Loa Loa (eye worm) bZIP transcription factor family protein 0.0002 0.003 0.003
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0234 0.0546
Loa Loa (eye worm) hypothetical protein 0.0004 0.0109 0.0109
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0.0234 0.0347
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0234 0.0546
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0962 0.0962
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0962 0.0962
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0234 0.0614
Loa Loa (eye worm) hypothetical protein 0.0018 0.0701 0.0701
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0234 1 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0234 0.0546
Echinococcus granulosus cyclic AMP responsive element binding protein 0.0002 0.003 0.0044
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2146 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0234 0.0234
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0962 0.5884
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0234 0.0546
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.2146 1
Schistosoma mansoni fos transcription factor-related 0.0002 0.003 0.0104
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0234 0.0614
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0031 0.1269 0.4449
Echinococcus multilocularis fos transcription factor 0.0002 0.003 0.0044
Echinococcus granulosus jun protein 0.0083 0.3526 0.5241
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0659 0.6071
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0962 1
Onchocerca volvulus 0.0007 0.0234 0.0849
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.2146 0.3191
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0.0234 0.0614
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0659 0.6071
Echinococcus multilocularis netrin receptor unc 5 0.0031 0.1258 0.187
Echinococcus granulosus cAMP responsive element binding protein 3 0.0002 0.003 0.0044
Loa Loa (eye worm) oxidoreductase 0.0007 0.0234 0.0234
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0083 0.3526 0.5241
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.2146 1
Schistosoma mansoni hypothetical protein 0.0031 0.1258 0.441
Loa Loa (eye worm) hypothetical protein 0.0031 0.1258 0.1258
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0962 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0962 0.0962
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.2146 0.3191
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0234 0.0234
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0962 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0234 0.0546
Schistosoma mansoni netrin receptor unc5 0.0031 0.1258 0.441
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0234 0.0546
Trypanosoma brucei protein kinase, putative 0.0051 0.2146 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0962 1
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.2146 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0083 0.3526 0.5241
Onchocerca volvulus 0.0007 0.0234 0.0849
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0234 0.0546
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0158 0.6726 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.3427 0.3427
Brugia malayi Protein kinase domain containing protein 0.0031 0.1278 0.1278
Echinococcus granulosus netrin receptor unc 5 0.0031 0.1258 0.187
Brugia malayi Death domain containing protein 0.0031 0.1258 0.1258
Schistosoma mansoni jun-related protein 0.0068 0.2852 1
Echinococcus granulosus death domain containing protein 0.0031 0.1258 0.187
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.1258 0.1258
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0701 1
Echinococcus granulosus cyclic AMP dependent transcription factor ATF 6 0.0002 0.003 0.0044
Brugia malayi bZIP transcription factor family protein 0.0002 0.003 0.003
Echinococcus granulosus cyclic AMP responsive element binding protein 0.0002 0.003 0.0044
Loa Loa (eye worm) hypothetical protein 0.0018 0.0701 0.0701
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.2146 1
Entamoeba histolytica hypothetical protein 0.0036 0.1471 1
Loa Loa (eye worm) hypothetical protein 0.0002 0.003 0.003
Brugia malayi hypothetical protein 0.0036 0.1471 0.1471

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 1.77 % 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) = 2.68 % 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) = 2.81 % 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) = 9 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 30 % 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) = 36 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 96 % 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) = 9.65 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 9 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 30 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 36 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.14 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.71816 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.
 
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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