Detailed information for compound 1350631

Basic information

Technical information
  • TDR Targets ID: 1350631
  • Name: 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methy l]-2-methoxyphenoxy]-N-(2-phenylethyl)acetami de
  • MW: 465.381 | Formula: C22H29BrN2O4
  • H donors: 3 H acceptors: 2 LogP: 3.5 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NCc1cc(OC)c(cc1Br)OCC(=O)NCCc1ccccc1)CO
  • InChi: 1S/C22H29BrN2O4/c1-3-18(14-26)25-13-17-11-20(28-2)21(12-19(17)23)29-15-22(27)24-10-9-16-7-5-4-6-8-16/h4-8,11-12,18,25-26H,3,9-10,13-15H2,1-2H3,(H,24,27)
  • InChiKey: CRPWAPUJANUYFV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-bromo-4-[[1-(hydroxymethyl)propylamino]methyl]-2-methoxy-phenoxy]-N-(2-phenylethyl)acetamide
  • 2-[5-bromo-4-[[1-(hydroxymethyl)propylamino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
  • 2-[5-bromo-2-methoxy-4-[(1-methylolpropylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide
  • 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxy-phenoxy]-N-(2-phenylethyl)ethanamide
  • SMR000230103
  • AP-970/42897827
  • 2-[5-bromo-4-({[1-(hydroxymethyl)propyl]amino}methyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
  • MLS000701722

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
Entamoeba histolytica P-glycoprotein-2 0.0364 1 1
Brugia malayi ABC transporter 0.0113 0.263 0.263
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0364 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0092 0.2024 0.2024
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0364 1 1
Schistosoma mansoni multidrug resistance protein 0.0364 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0364 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0117 0.2749 0.2749
Giardia lamblia Multidrug resistance-associated protein 1 0.0125 0.3001 0.7574
Schistosoma mansoni multidrug resistance protein 0.0364 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0129 0.312 0.0666
Echinococcus multilocularis multidrug resistance protein 1 0.0364 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0092 0.2024 0.2024
Brugia malayi hypothetical protein 0.0117 0.2749 0.2749
Schistosoma mansoni multidrug resistance protein 0.0113 0.263 0.263
Onchocerca volvulus 0.0364 1 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0364 1 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0129 0.312 0.312
Loa Loa (eye worm) ABC transporter 0.0117 0.2749 0.2749
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0117 0.2749 0.0859
Trichomonas vaginalis abcb9, putative 0.0364 1 1
Echinococcus granulosus sodium channel protein 0.0093 0.2067 0.2067
Echinococcus multilocularis ATP binding cassette sub family B 0.0117 0.2749 0.2749
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0117 0.2749 0.5
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0117 0.2749 0.0859
Giardia lamblia Multidrug resistance-associated protein 1 0.0129 0.312 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0092 0.2024 0.2024
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0092 0.2024 0.2024
Loa Loa (eye worm) ABC transporter 0.0117 0.2749 0.2749
Echinococcus multilocularis multidrug resistance protein 1 0.0364 1 1
Echinococcus granulosus voltage gated potassium channel 0.0031 0.0232 0.0232
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0364 1 1
Leishmania major p-glycoprotein 0.0364 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0252 0.6705 0.6705
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0252 0.6705 0.6705
Schistosoma mansoni voltage-gated potassium channel 0.0031 0.0232 0.0232
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0117 0.2749 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0129 0.312 0.0512
Leishmania major pentamidine resistance protein 1 0.0129 0.312 0.1327
Schistosoma mansoni voltage-gated potassium channel 0.0031 0.0232 0.0232
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0117 0.2749 0.2749
Entamoeba histolytica P-glycoprotein-1 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0364 1 1
Brugia malayi ABC transporter 0.0117 0.2749 0.2749
Schistosoma mansoni multidrug resistance protein 0.0129 0.312 0.312
Entamoeba histolytica P-glycoprotein 6, putative 0.0117 0.2749 0.0161
Echinococcus granulosus multidrug resistance associated protein 7 0.0129 0.312 0.312
Leishmania major ABC-thiol transporter 0.0129 0.312 0.1327
Schistosoma mansoni multidrug resistance protein 0.0129 0.312 0.312
Entamoeba histolytica ATP-binding cassette protein, putative 0.0129 0.312 0.0666
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0129 0.312 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0117 0.2749 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0031 0.0232 0.0232
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0117 0.2749 0.5
Schistosoma mansoni voltage-gated potassium channel 0.01 0.2256 0.2256
Loa Loa (eye worm) multidrug resistance protein 3 0.0364 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0117 0.2749 0.2749
Trypanosoma brucei p-glycoprotein 0.0129 0.312 1
Brugia malayi ABC transporter family protein 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0129 0.312 0.312
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0129 0.312 1
Schistosoma mansoni smdr1 0.0117 0.2749 0.2749
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0031 0.0232 0.0232
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.3001 0.3001
Entamoeba histolytica ATP-binding cassette protein, putative 0.0129 0.312 0.0666
Loa Loa (eye worm) hypothetical protein 0.0198 0.5116 0.5116
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0364 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0364 1 1
Schistosoma mansoni smdr2 0.0364 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0117 0.2749 0.2749
Loa Loa (eye worm) hypothetical protein 0.0117 0.2749 0.2749
Echinococcus granulosus multidrug resistance protein 1 0.0364 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0117 0.2749 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0117 0.2749 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0.312 0.312
Trichomonas vaginalis ABC transporter, putative 0.0364 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0129 0.312 1
Echinococcus multilocularis 0.0117 0.2749 0.2749
Entamoeba histolytica P-glycoprotein-2, putative 0.0364 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0129 0.312 0.1327
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0129 0.312 0.312
Echinococcus multilocularis ATP binding cassette sub family B 0.036 0.9881 0.9881
Giardia lamblia ABC transporter, putative 0.0129 0.312 1
Brugia malayi multidrug resistance related protein 1 0.0129 0.312 0.312
Echinococcus multilocularis sodium channel protein 0.0093 0.2067 0.2067
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0364 1 1
Brugia malayi ABC transporter family protein 0.0117 0.2749 0.2749
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.263 0.263
Loa Loa (eye worm) hypothetical protein 0.0081 0.1691 0.1691
Entamoeba histolytica multidrug resistance protein, putative 0.0129 0.312 0.0666
Brugia malayi ABC transporter family protein 0.0117 0.2749 0.2749
Trypanosoma brucei multidrug resistance protein E 0.0129 0.312 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0113 0.263 0.263
Entamoeba histolytica P-glyco protein 6, putative 0.0364 1 1
Plasmodium falciparum multidrug resistance protein 1 0.0364 1 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0129 0.312 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0129 0.312 1
Echinococcus granulosus multidrug resistance protein 1 0.0252 0.6705 0.6705
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0117 0.2749 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0081 0.1692 0.1692
Echinococcus granulosus multidrug resistance protein 1 0.0252 0.6705 0.6705
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0364 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0364 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0364 1 1
Trichomonas vaginalis abcb9, putative 0.0364 1 1
Trichomonas vaginalis taga, putative 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.263 0.263
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Entamoeba histolytica P-glycoprotein 6, putative 0.0117 0.2749 0.0161
Echinococcus granulosus multidrug resistance associated protein 1 0.0129 0.312 0.312
Brugia malayi P-glycoprotein-like protein 0.0117 0.2749 0.2749
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0364 1 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0129 0.312 0.312
Entamoeba histolytica hypothetical protein 0.0129 0.312 0.0666
Loa Loa (eye worm) ABC transporter 0.0117 0.2749 0.2749
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Entamoeba histolytica ABC transporter, putative 0.0129 0.312 0.0666
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0113 0.263 0.263
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Leishmania major p-glycoprotein e 0.0129 0.312 0.1327
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0113 0.263 0.263
Echinococcus granulosus ATP binding cassette sub family B 0.0113 0.263 0.263
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0093 0.2067 0.2067
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0129 0.312 0.1327
Toxoplasma gondii hypothetical protein 0.0198 0.5116 0.3265
Trichomonas vaginalis abcb9, putative 0.0364 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0364 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0117 0.2749 0.2749
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.263 0.263
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0364 1 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0117 0.2749 0.2749
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0117 0.2749 0.0859
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0031 0.0232 0.0232
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0117 0.2749 0.2749
Loa Loa (eye worm) hypothetical protein 0.0198 0.5116 0.5116
Schistosoma mansoni multidrug resistance protein 0.0129 0.312 0.312
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0129 0.312 0.1327
Entamoeba histolytica P-glycoprotein-5 0.0364 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0117 0.2749 0.2749
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0117 0.2749 0.5
Brugia malayi ABC transporter family protein 0.0117 0.2749 0.2749
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0364 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0031 0.0232 0.0232
Trichomonas vaginalis ABC transporter, putative 0.0364 1 1
Schistosoma mansoni multidrug resistance protein 0.0129 0.312 0.312
Echinococcus granulosus multidrug resistance protein 1 0.0364 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0129 0.312 0.0666
Schistosoma mansoni voltage-gated potassium channel 0.01 0.2256 0.2256
Brugia malayi ABC transporter transmembrane region family protein 0.0113 0.263 0.263
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0364 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0364 1 1
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0117 0.2749 0.2749
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0117 0.2749 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0129 0.312 0.1327
Trichomonas vaginalis ABC transporter, putative 0.0364 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0129 0.312 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0198 0.5116 0.5116
Schistosoma mansoni multidrug resistance protein 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.036 0.9881 0.9881
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.036 0.9881 0.9881
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0364 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0081 0.1692 0.1692
Plasmodium vivax multidrug resistance protein 1, putative 0.0364 1 1
Trichomonas vaginalis ABC transporter, putative 0.0364 1 1
Schistosoma mansoni multidrug resistance protein 0.0117 0.2749 0.2749
Entamoeba histolytica P-glycoprotein-2 0.0364 1 1
Giardia lamblia MRP-like ABC transporter 0.0129 0.312 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0364 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.5116 0.5116
Brugia malayi ABC transporter transmembrane region family protein 0.0129 0.312 0.312

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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