Detailed information for compound 1056306

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.571 | Formula: C29H31F2N3O4
  • H donors: 2 H acceptors: 2 LogP: 3.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]([C@@H](NC(=O)c1c(F)cccc1F)Cc1ccccc1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C29H31F2N3O4/c30-22-7-4-8-23(31)28(22)29(36)32-24(15-20-5-2-1-3-6-20)25(35)18-34-13-11-33(12-14-34)17-21-9-10-26-27(16-21)38-19-37-26/h1-10,16,24-25,35H,11-15,17-19H2,(H,32,36)/t24-,25+/m0/s1
  • InChiKey: DTZWGTJFFWBPSI-LOSJGSFVSA-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
Loa Loa (eye worm) follicle stimulating hormone receptor 0.025 0.2217 0.5293
Plasmodium vivax glutathione reductase, putative 0.0041 0.0222 0.0516
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0213 0.048
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0203 0.0074
Schistosoma mansoni hypothetical protein 0.0052 0.0329 0.1982
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0213 1
Echinococcus multilocularis survival motor neuron protein 1 0.0255 0.2267 0.2642
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0222 0.0758
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0534 0.074
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0213 0.048
Loa Loa (eye worm) hypothetical protein 0.0034 0.0157 0.0163
Toxoplasma gondii peptidylprolyl isomerase 0.0032 0.0136 0.0175
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0213 1
Loa Loa (eye worm) runx1 0.0056 0.0369 0.0689
Trichomonas vaginalis rotamase, putative 0.0033 0.0143 0.0956
Onchocerca volvulus 0.0448 0.4107 0.3907
Mycobacterium tuberculosis Probable reductase 0.0093 0.0721 0.8468
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0157 0.0218
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0213 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0859 0.191
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0222 0.0516
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0203 0.028
Echinococcus granulosus GPCR family 2 0.0034 0.0157 0.0065
Brugia malayi Inositol-1 0.004 0.0213 0.0295
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.0859 0.1189
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0227 0.0104
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0136 0.0175
Loa Loa (eye worm) hypothetical protein 0.0132 0.1094 0.2495
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0291 0.261 1
Brugia malayi Telomerase reverse transcriptase 0.0774 0.7223 1
Brugia malayi glutathione reductase 0.0041 0.0222 0.0307
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0875 0.8182 1
Entamoeba histolytica hypothetical protein 0.0039 0.0203 0.8713
Schistosoma mansoni inositol monophosphatase 0.004 0.0213 0.074
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0222 0.0516
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0093 0.0721 0.8468
Loa Loa (eye worm) hypothetical protein 0.0132 0.1094 0.2495
Loa Loa (eye worm) hypothetical protein 0.0255 0.2267 0.5417
Plasmodium falciparum telomerase reverse transcriptase 0.0291 0.261 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0033 0.0143 0.0199
Brugia malayi follicle stimulating hormone receptor 0.025 0.2217 0.307
Schistosoma mansoni hypothetical protein 0.0034 0.0157 0.0148
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0093 0.0721 0.8468
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0157 0.0065
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.0859 0.1189
Schistosoma mansoni lozenge 0.0056 0.0369 0.2406
Brugia malayi Thioredoxin reductase 0.0041 0.0222 0.0307
Brugia malayi hypothetical protein 0.0448 0.4107 0.5687
Loa Loa (eye worm) hypothetical protein 0.0448 0.4107 1
Giardia lamblia Telomerase catalytic subunit 0.0291 0.261 0.5
Loa Loa (eye worm) hypothetical protein 0.0448 0.4107 1
Schistosoma mansoni hypothetical protein 0.0034 0.0157 0.0148
Echinococcus multilocularis GPCR, family 2 0.0034 0.0157 0.0017
Brugia malayi hypothetical protein 0.0255 0.2267 0.3139
Brugia malayi hypothetical protein 0.0132 0.1094 0.1514
Toxoplasma gondii thioredoxin reductase 0.0041 0.0222 0.0516
Loa Loa (eye worm) hypothetical protein 0.0074 0.0534 0.1101
Echinococcus granulosus survival motor neuron protein 1 0.0255 0.2267 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0136 0.0175
Leishmania major trypanothione reductase 0.0041 0.0222 0.0516
Plasmodium falciparum glutathione reductase 0.0041 0.0222 0.0516
Leishmania major telomerase reverse transcriptase, putative 0.0291 0.261 1
Entamoeba histolytica hypothetical protein 0.0039 0.0203 0.8713
Onchocerca volvulus Huntingtin homolog 0.0132 0.1094 0.0791
Brugia malayi hypothetical protein 0.0027 0.0092 0.0127
Schistosoma mansoni hypothetical protein 0.0034 0.0157 0.0148
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0213 0.0086
Entamoeba histolytica hypothetical protein 0.0039 0.0203 0.8713
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0203 0.0635
Trypanosoma brucei trypanothione reductase 0.0041 0.0222 0.0516
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0032 0.0136 0.0175
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0157 0.0017
Schistosoma mansoni hypothetical protein 0.0074 0.0534 0.4173
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0329 0.0456
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0222 0.0324
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0291 0.261 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0033 0.0143 0.0128
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.082 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0213 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0213 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0093 0.0721 0.8468
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0227 0.0394
Brugia malayi hypothetical protein 0.0039 0.0203 0.0281
Toxoplasma gondii RNA-directed DNA polymerase 0.0291 0.261 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.082 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0093 0.0721 0.8468
Onchocerca volvulus Huntingtin homolog 0.0132 0.1094 0.0791
Schistosoma mansoni hypothetical protein 0.0039 0.0203 0.0635
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0157 0.0218
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.082 1
Trypanosoma brucei telomerase reverse transcriptase 0.0291 0.261 1
Entamoeba histolytica hypothetical protein 0.0039 0.0203 0.8713
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0213 0.0326
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.0859 0.191
Loa Loa (eye worm) inositol-1 0.004 0.0213 0.0301
Schistosoma mansoni survival motor neuron protein 0.0052 0.0329 0.1982
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.082 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0157 0.0017
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0213 0.048
Schistosoma mansoni inositol monophosphatase 0.004 0.0213 0.074
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0143 0.0956
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0093 0.0721 0.8468
Plasmodium vivax telomerase reverse transcriptase, putative 0.0291 0.261 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0093 0.0721 0.8468
Plasmodium falciparum thioredoxin reductase 0.0041 0.0222 0.0516
Schistosoma mansoni hypothetical protein 0.0034 0.0157 0.0148
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0213 0.048
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0157 0.0065
Echinococcus multilocularis Protein lozenge 0.0056 0.0369 0.028
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0213 0.5
Loa Loa (eye worm) glutathione reductase 0.0041 0.0222 0.0324
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0157 0.0163
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0213 0.048
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0032 0.0136 0.0175

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 51 % Cytotoxicity against mouse J774 cells assessed as cell viability at 100 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
Activity (ADMET) = 83 % Cytotoxicity against mouse J774 cells assessed as cell viability at 10 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
Activity (ADMET) = 85 % Cytotoxicity against mouse J774 cells assessed as cell viability at 0.1 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
Activity (ADMET) = 87 % Cytotoxicity against mouse J774 cells assessed as cell viability at 1 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
IC50 (functional) = 47.4 uM Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptake ChEMBL. 19403210

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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