Detailed information for compound 991973

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.584 | Formula: C31H31NO
  • H donors: 1 H acceptors: 1 LogP: 7.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCCC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCc1ccccc1
  • InChi: 1S/C31H31NO/c33-30(32-25-23-26-14-5-1-6-15-26)22-13-24-31(27-16-7-2-8-17-27,28-18-9-3-10-19-28)29-20-11-4-12-21-29/h1-12,14-21H,13,22-25H2,(H,32,33)
  • InChiKey: DYESGWYFUKNBAF-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 muscleblind protein 0.0144 0.4765 0.8663
Leishmania major trypanothione reductase 0.0046 0.1025 0.3723
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.015 0.0544
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0987 0.1795
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 0.2071
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0987 0.1795
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Schistosoma mansoni hypothetical protein 0.0164 0.5501 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.3685 0.8147
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1517 0.2759
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1025 0.1864
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Toxoplasma gondii hypothetical protein 0.0026 0.0291 0.0692
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0987 0.1795
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 1 1
Brugia malayi glutathione reductase 0.0046 0.1025 0.2151
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1517 0.5511
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1517 0.3355
Echinococcus granulosus peptidase Clp S14 family 0.005 0.1192 0.2166
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.015 0.0331
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0291 0.0143
Loa Loa (eye worm) hypothetical protein 0.0144 0.4765 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.4523 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.2189 0.398
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0011 0.0039
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.2753 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1517 0.3355
Schistosoma mansoni kinase 0.0046 0.1052 0.1912
Schistosoma mansoni tar DNA-binding protein 0.0123 0.396 0.7199
Brugia malayi RNA recognition motif domain containing protein 0.0123 0.396 0.831
Schistosoma mansoni hypothetical protein 0.0164 0.5501 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.1025 0.2151
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0011 0.0039
Mycobacterium tuberculosis Probable reductase 0.0104 0.3244 0.7172
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.2753 0.5778
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0011 0.0024
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.008 0.2339 0.4908
Brugia malayi Muscleblind-like protein 0.0144 0.4765 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.3244 0.7172
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0987 0.2072
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0123 0.396 0.831
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1517 0.2759
Toxoplasma gondii thioredoxin reductase 0.0046 0.1025 0.4293
Loa Loa (eye worm) hypothetical protein 0.008 0.2339 0.4908
Trypanosoma brucei trypanothione reductase 0.0046 0.1025 0.3723
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.2189 0.398
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.2189 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.1025 0.4293
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.2189 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.2753 1
Echinococcus multilocularis muscleblind protein 1 0.0144 0.4765 0.8663
Brugia malayi Cytochrome P450 family protein 0.0019 0.0011 0.0023
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0026 0.0291 0.0323
Echinococcus granulosus tar DNA binding protein 0.0123 0.396 0.7199
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1517 0.2759
Brugia malayi RNA binding protein 0.0123 0.396 0.831
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.2753 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0291 0.0692
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.2189 0.4664
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0987 0.1795
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.3244 0.7076
Plasmodium falciparum glutathione reductase 0.0046 0.1025 0.4293
Echinococcus granulosus geminin 0.0164 0.5501 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.2753 0.2753
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 0.484
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1025 0.1864
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1517 0.3355
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0987 0.1795
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.3685 0.8084
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.3244 0.7172
Brugia malayi Cytochrome P450 family protein 0.0029 0.0393 0.0825
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1025 0.4293
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.015 0.0331
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1517 0.3355
Plasmodium vivax glutathione reductase, putative 0.0046 0.1025 0.4293
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.3244 0.7172
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.015 0.0544
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.2753 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1025 0.3723
Brugia malayi TAR-binding protein 0.0123 0.396 0.831
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.2753 0.5006
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1517 0.2759
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0987 0.2072
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.3685 0.8147
Schistosoma mansoni tar DNA-binding protein 0.0123 0.396 0.7199
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0987 0.1795
Echinococcus multilocularis L aminoadipate semialdehyde 0.008 0.2339 0.4252
Schistosoma mansoni tar DNA-binding protein 0.0123 0.396 0.7199
Loa Loa (eye worm) hypothetical protein 0.0144 0.4765 1
Brugia malayi Thioredoxin reductase 0.0046 0.1025 0.2151
Loa Loa (eye worm) TAR-binding protein 0.0123 0.396 0.831
Leishmania major cytochrome p450-like protein 0.0019 0.0011 0.0039
Entamoeba histolytica hypothetical protein 0.0023 0.015 0.015
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.2189 0.398
Giardia lamblia Kinase, PLK 0.0091 0.2753 0.2753
Loa Loa (eye worm) hypothetical protein 0.0076 0.2189 0.4594
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.1192 0.2166
Echinococcus multilocularis muscleblind protein 0.0144 0.4765 0.8663
Echinococcus granulosus L aminoadipate semialdehyde 0.008 0.2339 0.4252
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.3244 0.7172
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.2753 0.5006
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0011 0.0023
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.2753 0.5778
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0393 0.0825
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.1192 0.2382
Loa Loa (eye worm) RNA binding protein 0.0123 0.396 0.831
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0011 0.0023
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.2189 1
Schistosoma mansoni tar DNA-binding protein 0.0123 0.396 0.7199
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.4523 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.1006 0.1006
Echinococcus multilocularis tar DNA binding protein 0.0123 0.396 0.7199
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.008 0.2339 0.4252
Treponema pallidum fructose-bisphosphate aldolase 0.0282 1 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0011 0.0023
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 0.484
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 1
Echinococcus multilocularis geminin 0.0164 0.5501 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.015 0.0331
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.1025 0.2267
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.2753 0.5006
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0011 0.0039
Trypanosoma brucei polo-like protein kinase 0.0091 0.2753 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.1192 0.2634
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.1192 0.2634
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.4523 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1517 0.6706
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.1006 0.1006
Schistosoma mansoni tar DNA-binding protein 0.0123 0.396 0.7199
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1025 0.2151
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2753 0.2753
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.2189 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0011 0.0023
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.3685 0.8147
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0987 0.1795
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.3244 0.7172
Brugia malayi Probable ClpP-like protease 0.0076 0.2189 0.4594
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0291 0.0692

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.4 uM Growth inhibition of human SK-MEL-5 cells after 72 hrs by SRB assay ChEMBL. 18710803
IC50 (functional) = 26 uM Growth inhibition of human UACC62 cells after 72 hrs by SRB assay ChEMBL. 18710803

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18710803

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

No literature references available for this target.

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