Detailed information for compound 1141534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.029 | Formula: C30H29ClN4O4
  • H donors: 3 H acceptors: 3 LogP: 4.83 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)NC(=O)c1cccc(c1)NC(=O)C[n+]1cccc(c1)C(=O)NCCc1ccccc1.[Cl-]
  • InChi: 1S/C30H28N4O4.ClH/c1-38-27-14-12-25(13-15-27)33-30(37)23-9-5-11-26(19-23)32-28(35)21-34-18-6-10-24(20-34)29(36)31-17-16-22-7-3-2-4-8-22;/h2-15,18-20H,16-17,21H2,1H3,(H2-,31,32,33,35,36,37);1H
  • InChiKey: DZHLSPBRPPEMKQ-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
Plasmodium falciparum pyruvate kinase 0.0034 0.0532 0.2658
Schistosoma mansoni pyruvate kinase 0.0034 0.0532 0.0536
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0421 0.0774
Brugia malayi Latrophilin receptor protein 2 0.0081 0.2007 0.2532
Loa Loa (eye worm) hypothetical protein 0.0081 0.2 0.1952
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0081 0.2007 0.2007
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0532 0.046
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0322 0.1608
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0162 0.0297
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.0532 0.093
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0532 0.0594
Schistosoma mansoni ran 0.0023 0.0162 0.0163
Schistosoma mansoni aldehyde dehydrogenase 0.0189 0.5438 0.5484
Schistosoma mansoni hypothetical protein 0.005 0.1018 0.1027
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.2 0.7432
Mycobacterium ulcerans aldehyde dehydrogenase 0.0189 0.5438 1
Schistosoma mansoni ap endonuclease 0.002 0.008 0.008
Trypanosoma brucei trypanothione reductase 0.0039 0.0678 1
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0532 0.046
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0532 0.0594
Echinococcus multilocularis tumor protein p63 0.0333 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.4986 0.4988
Brugia malayi Calcitonin receptor-like protein seb-1 0.0256 0.7553 0.9819
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0532 1
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0532 0.0844
Loa Loa (eye worm) glutathione reductase 0.0039 0.0678 0.0608
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.2264 0.4077
Echinococcus multilocularis pyruvate kinase 0.0034 0.0532 0.0532
Plasmodium vivax importin-beta 2, putative 0.0031 0.0421 0.2105
Schistosoma mansoni hypothetical protein 0.0175 0.4986 0.5028
Schistosoma mansoni ap endonuclease 0.002 0.008 0.008
Mycobacterium ulcerans aldehyde dehydrogenase 0.0189 0.5438 1
Schistosoma mansoni pyruvate kinase 0.0034 0.0532 0.0536
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0201 0.7807
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.0678 0.1117
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0532 0.046
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0256 0.7553 0.9819
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0162 0.1374
Toxoplasma gondii hypothetical protein 0.0028 0.0322 0.0591
Schistosoma mansoni aldehyde dehydrogenase 0.0189 0.5438 0.5484
Loa Loa (eye worm) hypothetical protein 0.0034 0.0532 0.046
Onchocerca volvulus 0.0049 0.0985 0.9316
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0678 0.339
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0162 0.0809
Echinococcus multilocularis pyruvate kinase 0.0027 0.0301 0.0301
Schistosoma mansoni tar DNA-binding protein 0.026 0.7691 0.7757
Schistosoma mansoni hypothetical protein 0.0081 0.2007 0.2024
Brugia malayi RNA, U transporter 1 0.0088 0.223 0.2825
Plasmodium falciparum importin beta, putative 0.0031 0.0421 0.2105
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.1118 0.1118
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0081 0.2007 0.2532
Schistosoma mansoni tar DNA-binding protein 0.026 0.7691 0.7757
Loa Loa (eye worm) hypothetical protein 0.0244 0.7181 0.7219
Loa Loa (eye worm) hypothetical protein 0.0024 0.0201 0.0124
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.7181 0.7181
Echinococcus multilocularis tar DNA binding protein 0.026 0.7691 0.7691
Toxoplasma gondii aldehyde dehydrogenase 0.0189 0.5438 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0081 0.2007 0.2007
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0162 0.1374
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.0678 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.2 1
Toxoplasma gondii thioredoxin reductase 0.0039 0.0678 0.1247
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.0694 0.0694
Echinococcus multilocularis snurportin 1 0.033 0.9916 0.9916
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0162 0.0162
Leishmania major pyruvate kinase 0.0034 0.0532 0.0844
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.2 0.2017
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0162 0.0809
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0235 0.3444
Toxoplasma gondii exonuclease III APE 0.002 0.008 0.0146
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 0.3583
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.258 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.008 0.0398
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0162 0.3043
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.026 0.7691 0.7738
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0162 0.0084
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.008 0.1497
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.1118 0.1118
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0081 0.2007 0.2007
Leishmania major pyruvate kinase 0.0034 0.0532 0.0844
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0532 0.0977
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0532 0.2658
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0421 0.5704
Giardia lamblia Pyruvate kinase 0.0034 0.0532 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0189 0.5438 0.5438
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0532 0.7555
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0201 0.0124
Brugia malayi RNA binding protein 0.026 0.7691 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.258 0.4666
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0189 0.5438 0.5438
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0532 0.7555
Echinococcus granulosus snurportin 1 0.033 0.9916 0.9916
Loa Loa (eye worm) TAR-binding protein 0.026 0.7691 0.7738
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0189 0.5438 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0081 0.2007 0.2007
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.008 0.008
Echinococcus granulosus importin subunit beta 1 0.0031 0.0421 0.0421
Mycobacterium ulcerans aldehyde dehydrogenase 0.0189 0.5438 1
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0532 0.7555
Leishmania major importin beta-1 subunit, putative 0.0025 0.0235 0.0291
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0235 0.3444
Schistosoma mansoni tar DNA-binding protein 0.026 0.7691 0.7757
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0985 0.0994
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.2264 0.4077
Schistosoma mansoni survival motor neuron protein 0.005 0.1018 0.1027
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 0.9916 1
Mycobacterium tuberculosis Probable reductase 0.0089 0.2264 0.4077
Schistosoma mansoni tar DNA-binding protein 0.026 0.7691 0.7757
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.2264 0.8604
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.2 0.2
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.2 0.2
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.1118 0.1937
Plasmodium falciparum glutathione reductase 0.0039 0.0678 0.339
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.258 0.4666
Plasmodium vivax glutathione reductase, putative 0.0039 0.0678 0.339
Plasmodium falciparum thioredoxin reductase 0.0039 0.0678 0.339
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.1118 0.3525
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0235 0.2602
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0162 0.0162
Schistosoma mansoni hypothetical protein 0.0081 0.2007 0.2024
Loa Loa (eye worm) hypothetical protein 0.0081 0.2007 0.1959
Echinococcus multilocularis GPCR, family 2 0.0081 0.2007 0.2007
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.258 0.4666
Loa Loa (eye worm) hypothetical protein 0.0031 0.0421 0.0347
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0532 0.7555
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0189 0.5438 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.0694 0.0694
Entamoeba histolytica Ran family GTPase 0.0023 0.0162 0.5279
Echinococcus multilocularis pyruvate kinase 0.0034 0.0532 0.0532
Schistosoma mansoni ran 0.0023 0.0162 0.0163
Onchocerca volvulus 0.005 0.1018 1
Echinococcus granulosus GPCR family 2 0.0081 0.2007 0.2007
Leishmania major trypanothione reductase 0.0039 0.0678 0.1117
Echinococcus granulosus pyruvate kinase 0.0034 0.0532 0.0532
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0162 0.0108
Brugia malayi Thioredoxin reductase 0.0039 0.0678 0.0786
Brugia malayi Probable ClpP-like protease 0.0081 0.2 0.2522
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0421 0.0421
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0421 0.5704
Loa Loa (eye worm) RNA binding protein 0.026 0.7691 0.7738
Trichomonas vaginalis ran, putative 0.0023 0.0162 0.1818
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 0.3583
Loa Loa (eye worm) hypothetical protein 0.0049 0.0985 0.0921
Brugia malayi Importin beta-1 subunit 0.0031 0.0421 0.0448
Loa Loa (eye worm) latrophilin receptor protein 2 0.0081 0.2007 0.1959
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0322 0.1608
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.2264 0.4077
Schistosoma mansoni importin beta-1 0.0031 0.0421 0.0424
Echinococcus granulosus tar DNA binding protein 0.026 0.7691 0.7691
Brugia malayi glutathione reductase 0.0039 0.0678 0.0786
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.008 0.008
Schistosoma mansoni hypothetical protein 0.033 0.9916 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 1
Leishmania major GTP-binding protein, putative 0.0023 0.0162 0.0153
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0322 0.126
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.2264 0.4077
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1018 0.1234
Schistosoma mansoni hypothetical protein 0.0081 0.2007 0.2024
Schistosoma mansoni tar DNA-binding protein 0.026 0.7691 0.7757
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0256 0.7553 0.7598
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.2 0.3677
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.2 1
Brugia malayi latrophilin 2 splice variant baaae 0.0175 0.4986 0.6446
Brugia malayi TAR-binding protein 0.026 0.7691 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.2 0.3677
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.008 0.0398
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0678 0.0608
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.1118 0.1937
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0532 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.7553 0.7598
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0235 0.3444
Echinococcus granulosus pyruvate kinase 0.0034 0.0532 0.0532
Brugia malayi RNA recognition motif domain containing protein 0.026 0.7691 1
Schistosoma mansoni hypothetical protein 0.0081 0.2007 0.2024
Entamoeba histolytica hypothetical protein 0.0025 0.0235 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.0532 0.0844
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.2264 0.4077
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0162 0.1374
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.7181 0.7181
Brugia malayi hypothetical protein 0.0244 0.7181 0.9329

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 44 % Inhibition of BACE1 at 50 uM after 2 hrs by FRET assay ChEMBL. 20378363

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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