Detailed information for compound 1591336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.728 | Formula: C30H41N3O6S
  • H donors: 2 H acceptors: 5 LogP: 3.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@@H](C)[C@@H](Oc2c(CC1=O)cc(cc2)NC(=O)C1CCCCC1)CN(S(=O)(=O)c1ccccc1)C)C
  • InChi: 1S/C30H41N3O6S/c1-21-18-33(22(2)20-34)29(35)17-24-16-25(31-30(36)23-10-6-4-7-11-23)14-15-27(24)39-28(21)19-32(3)40(37,38)26-12-8-5-9-13-26/h5,8-9,12-16,21-23,28,34H,4,6-7,10-11,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m1/s1
  • InChiKey: LGAMGKKBGXRNKE-WENCSYSZSA-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
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.003 0.2602 0.2457
Toxoplasma gondii ABC transporter family protein 0.003 0.2602 0.2457
Brugia malayi ABC transporter family protein 0.003 0.2602 0.2602
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.003 0.2602 0.2457
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.009 1 1
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.003 0.2602 0.6319
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.2602 0.2457
Entamoeba histolytica P-glyco protein 6, putative 0.009 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.0029 0.2455 0.2455
Trichomonas vaginalis ABC transporter, half transporter, putative 0.009 1 1
Trichomonas vaginalis ABC transporter, putative 0.009 1 1
Echinococcus granulosus multidrug resistance protein 1 0.006 0.6339 0.6268
Trichomonas vaginalis ABC transporter, putative 0.009 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0029 0.2455 0.2307
Entamoeba histolytica multidrug resistance protein, putative 0.0042 0.4005 0.3887
Plasmodium falciparum multidrug resistance-associated protein 2 0.003 0.2602 0.2457
Echinococcus granulosus multidrug resistance protein 1 0.006 0.6339 0.6268
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0042 0.4005 0.3887
Echinococcus granulosus ATP binding cassette sub family B 0.0029 0.2455 0.2307
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.009 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.003 0.2602 0.2457
Loa Loa (eye worm) multidrug resistance protein 3 0.009 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.003 0.2602 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.009 1 1
Plasmodium vivax multidrug resistance protein 2, putative 0.003 0.2602 0.2457
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.003 0.2602 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.0029 0.2455 0.2455
Entamoeba histolytica P-glycoprotein-1 0.009 1 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0012 0.0344 0.0344
Trichomonas vaginalis abcb9, putative 0.009 1 1
Loa Loa (eye worm) ABC transporter 0.003 0.2602 0.2602
Plasmodium falciparum ABC transporter B family member 4, putative 0.003 0.2602 0.2457
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.009 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.009 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.003 0.2602 0.2457
Trichomonas vaginalis ABC transporter, putative 0.009 1 1
Leishmania major pentamidine resistance protein 1 0.0042 0.4005 0.3887
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.2602 0.2457
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.2602 0.2457
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0042 0.4005 1
Echinococcus granulosus multidrug resistance protein 1 0.009 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.003 0.2602 0.2602
Loa Loa (eye worm) ABC transporter 0.003 0.2602 0.2602
Brugia malayi ABC transporter transmembrane region family protein 0.003 0.2602 0.2602
Plasmodium falciparum multidrug resistance-associated protein 1 0.003 0.2602 0.2457
Entamoeba histolytica hypothetical protein 0.0042 0.4005 0.3887
Plasmodium falciparum multidrug resistance protein 1 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.009 1 1
Trichomonas vaginalis ABC transporter, putative 0.009 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2602 0.2602
Echinococcus multilocularis ATP binding cassette sub family B 0.003 0.2602 0.2457
Trichomonas vaginalis abcb9, putative 0.009 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.009 1 1
Plasmodium falciparum ABC transporter B family member 6, putative 0.003 0.2602 0.2457
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.009 1 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0042 0.4005 1
Schistosoma mansoni multidrug resistance protein 0.009 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.003 0.2602 1
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.003 0.2602 0.2457
Entamoeba histolytica ATP-binding cassette protein, putative 0.0042 0.4005 0.3887
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.009 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0088 0.9853 0.985
Giardia lamblia Multidrug resistance-associated protein 1 0.0042 0.4005 1
Schistosoma mansoni multidrug resistance protein 0.0042 0.4005 0.4005
Echinococcus granulosus multidrug resistance associated protein 1 0.0042 0.4005 0.3887
Echinococcus multilocularis multidrug resistance associated protein 1 0.0042 0.4005 0.3887
Brugia malayi ABC transporter family protein 0.003 0.2602 0.2602
Trichomonas vaginalis ABC transporter, half transporter, putative 0.009 1 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.003 0.2602 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0042 0.4005 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0042 0.4005 0.3887
Entamoeba histolytica ATP-binding cassette protein, putative 0.0042 0.4005 0.3887
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.2602 0.2457
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.0042 0.4005 0.4005
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0042 0.4005 1
Brugia malayi ABC transporter 0.0029 0.2455 0.2455
Plasmodium falciparum ABC transporter B family member 7, putative 0.003 0.2602 0.2457
Brugia malayi ABC transporter 0.003 0.2602 0.2602
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.003 0.2602 1
Entamoeba histolytica P-glycoprotein-2 0.009 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0042 0.4005 1
Schistosoma mansoni smdr1 0.003 0.2602 0.2602
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0029 0.2455 0.2455
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0042 0.4005 0.3887
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0042 0.4005 0.3887
Loa Loa (eye worm) hypothetical protein 0.0029 0.2455 0.2455
Echinococcus multilocularis ATP binding cassette sub family B 0.003 0.2602 0.2457
Echinococcus granulosus multidrug resistance associated protein 4 0.0011 0.0197 0.0005
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.009 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.2602 0.0195
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0042 0.4005 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.009 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0042 0.4005 0.3887
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Schistosoma mansoni smdr2 0.009 1 1
Entamoeba histolytica P-glycoprotein 6, putative 0.003 0.2602 0.2457
Plasmodium vivax ABC transporter B family member 5, putative 0.003 0.2602 0.2457
Giardia lamblia MRP-like ABC transporter 0.0042 0.4005 1
Brugia malayi ABC transporter family protein 0.003 0.2602 0.2602
Echinococcus granulosus multidrug resistance protein 1 0.009 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.4005 0.4005
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.003 0.2602 0.2457
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.003 0.2602 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.003 0.2602 0.5
Entamoeba histolytica P-glycoprotein-5 0.009 1 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.003 0.2602 0.5
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.003 0.2602 0.2457
Giardia lamblia Hypothetical protein 0.0029 0.2455 0.6085
Brugia malayi ABC transporter transmembrane region family protein 0.0042 0.4005 0.4005
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.003 0.2602 0.5
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.003 0.2602 0.6319
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0042 0.4005 0.3887
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.003 0.2602 0.2602
Onchocerca volvulus 0.009 1 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0042 0.4005 0.3887
Entamoeba histolytica ABC transporter, putative 0.0042 0.4005 0.3887
Echinococcus multilocularis multidrug resistance protein 1 0.006 0.6339 0.6268
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Plasmodium vivax multidrug resistance protein 1, putative 0.009 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 0.6339 0.5148
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.003 0.2602 0.2457
Echinococcus multilocularis 0.003 0.2602 0.2457
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.009 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Plasmodium vivax ABC transporter B family member 3, putative 0.003 0.2602 0.2457
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.009 1 1
Brugia malayi multidrug resistance related protein 1 0.0042 0.4005 0.4005
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.009 1 1
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.003 0.2602 0.6319
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0042 0.4005 0.4005
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.009 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.003 0.2602 0.2457
Giardia lamblia Multidrug resistance-associated protein Mrp2 0.0029 0.2455 0.6085
Plasmodium falciparum ABC transporter B family member 3, putative 0.003 0.2602 0.2457
Brugia malayi ABC transporter family protein 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.0042 0.4005 0.4005
Plasmodium vivax multidrug resistance-associated protein 2, putative 0.003 0.2602 0.2457
Leishmania major p-glycoprotein e 0.0042 0.4005 0.3887
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.009 1 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.009 1 0.5
Trypanosoma cruzi hypothetical protein 0.0011 0.0197 0.0013
Plasmodium falciparum ABC transporter B family member 5, putative 0.003 0.2602 0.2457
Plasmodium vivax ABC transporter B family member 7, putative 0.003 0.2602 0.2457
Trypanosoma brucei p-glycoprotein 0.0042 0.4005 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0042 0.4005 0.3887
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0011 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0041 0.3858 0.3858
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.9853 0.9853
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0088 0.9853 0.985
Echinococcus granulosus multidrug resistance protein 1 0.009 1 1
Entamoeba histolytica P-glycoprotein-2 0.009 1 1
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.003 0.2602 0.2602
Leishmania major p-glycoprotein 0.009 1 1
Entamoeba histolytica P-glycoprotein 6, putative 0.003 0.2602 0.2457
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.009 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.009 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0041 0.3858 0.9629
Entamoeba histolytica P-glycoprotein 5, putative 0.009 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.009 1 1
Echinococcus multilocularis multidrug resistance associated protein 4 0.0011 0.0197 0.0005
Entamoeba histolytica ATP-binding cassette protein, putative 0.0042 0.4005 0.3887
Giardia lamblia ABC transporter, putative 0.0042 0.4005 1
Toxoplasma gondii ABC transporter, putative 0.003 0.2602 0.2457
Loa Loa (eye worm) ABC transporter 0.003 0.2602 0.2602
Loa Loa (eye worm) hypothetical protein 0.0042 0.4005 0.4005
Plasmodium vivax ABC transporter B family member 4, putative 0.003 0.2602 0.2457
Brugia malayi hypothetical protein 0.003 0.2602 0.2602
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.009 1 1
Trypanosoma brucei multidrug resistance protein E 0.0042 0.4005 1
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.003 0.2602 0.6319
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.2602 0.2457
Plasmodium falciparum multidrug resistance protein 2 0.003 0.2602 0.2457
Trichomonas vaginalis abcb9, putative 0.009 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.009 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0029 0.2455 0.2307
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Schistosoma mansoni multidrug resistance protein 0.0042 0.4005 0.4005
Trichomonas vaginalis taga, putative 0.009 1 1
Leishmania major ABC-thiol transporter 0.0042 0.4005 0.3887
Brugia malayi P-glycoprotein-like protein 0.003 0.2602 0.2602
Plasmodium vivax ABC transporter B family member 6, putative 0.003 0.2602 0.2457
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.009 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.009 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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