Detailed information for compound 829341

Basic information

Technical information
  • TDR Targets ID: 829341
  • Name: C887-1550
  • MW: 392.451 | Formula: C22H24N4O3
  • H donors: 1 H acceptors: 2 LogP: 2.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nn(CCCC(=O)NCc2ccc(cc2)C)c(=O)c2n1c1ccoc1c2
  • InChi: 1S/C22H24N4O3/c1-3-20-24-25(22(28)18-13-19-17(26(18)20)10-12-29-19)11-4-5-21(27)23-14-16-8-6-15(2)7-9-16/h6-10,12-13H,3-5,11,14H2,1-2H3,(H,23,27)
  • InChiKey: HAHHRXPJLKGJMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00114339-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trichomonas vaginalis abcb9, putative 0.0077 0.0163 1
Onchocerca volvulus 0.0077 0.0163 0.0163
Loa Loa (eye worm) matrix metalloproteinase 0.007 0.0123 0.0129
Loa Loa (eye worm) hypothetical protein 0.007 0.0123 0.0129
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0219 0.0932 0.707
Mycobacterium ulcerans hypothetical protein 0.0219 0.0932 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0085 0.0206 0.0233
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1669 0.881 1
Loa Loa (eye worm) FAT-3 protein 0.0219 0.0932 0.105
Loa Loa (eye worm) hypothetical protein 0.007 0.0123 0.0129
Brugia malayi hypothetical protein 0.0233 0.1006 0.1142
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0219 0.0932 0.2288
Loa Loa (eye worm) hypothetical protein 0.0097 0.0268 0.0295
Brugia malayi Matrixin family protein 0.007 0.0123 0.0139
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0077 0.0163 0.1166
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0219 0.0932 0.2288
Brugia malayi Carboxylesterase family protein 0.0106 0.0317 0.036
Onchocerca volvulus 0.007 0.0123 0.0123
Schistosoma mansoni hypothetical protein 0.0167 0.0648 0.6947
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0268 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0219 0.0932 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0009 0.001
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0268 0.2135
Loa Loa (eye worm) fatty acid desaturase 0.0219 0.0932 0.105
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0219 0.0932 1
Leishmania major fatty-acid desaturase, putative 0.1888 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0219 0.0932 0.0782
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0219 0.0932 0.0782
Leishmania major fatty acid desaturase, putative 0.0219 0.0932 0.0782
Onchocerca volvulus 0.1888 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0268 0.0659
Onchocerca volvulus Matrilysin homolog 0.0155 0.0586 0.0586
Schistosoma mansoni multidrug resistance protein 0.0077 0.0163 0.1746
Trichomonas vaginalis taga, putative 0.0077 0.0163 1
Echinococcus granulosus multidrug resistance protein 1 0.0077 0.0163 0.1166
Schistosoma mansoni multidrug resistance protein 0.0077 0.0163 0.1746
Trypanosoma cruzi fatty acid desaturase, putative 0.1669 0.881 0.8688
Brugia malayi Matrixin family protein 0.007 0.0123 0.0139
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.1006 0.8906
Onchocerca volvulus 0.1888 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1669 0.881 0.8688
Echinococcus multilocularis multidrug resistance protein 1 0.0054 0.0036 0.0088
Onchocerca volvulus Matrix metalloproteinase homolog 0.0155 0.0586 0.0586
Trypanosoma brucei fatty acid desaturase, putative 0.1888 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Echinococcus granulosus multidrug resistance protein 1 0.0077 0.0163 0.1166
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0077 0.0158 0.1124
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0077 0.0163 0.1166
Mycobacterium ulcerans hypothetical protein 0.0219 0.0932 1
Loa Loa (eye worm) carboxylesterase 0.0106 0.0317 0.0351
Loa Loa (eye worm) hypothetical protein 0.0106 0.0317 0.0351
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.007 0.0123 0.1315
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Leishmania major fatty acid desaturase, putative 0.0219 0.0932 0.0782
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Echinococcus multilocularis acetylcholinesterase 0.0106 0.0317 0.0779
Schistosoma mansoni smdr2 0.0077 0.0163 0.1746
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0219 0.0932 0.2288
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0077 0.0163 0.04
Brugia malayi Hemopexin family protein 0.0099 0.0282 0.032
Schistosoma mansoni hypothetical protein 0.0167 0.0648 0.6947
Trypanosoma cruzi fatty acid desaturase, putative 0.1888 1 1
Brugia malayi Matrixin family protein 0.007 0.0123 0.0139
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.038 0.0422
Leishmania major delta-5 fatty acid desaturase 0.0219 0.0932 0.0782
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0219 0.0932 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0219 0.0932 1
Leishmania major delta-4 fatty acid desaturase 0.0219 0.0932 0.0782
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0077 0.0163 0.1166
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.0494 0.4208
Echinococcus granulosus Fatty acid desaturase type 1 0.0219 0.0932 0.8232
Brugia malayi Delta5 fatty acid desaturase 0.0219 0.0932 0.1058
Brugia malayi MH2 domain containing protein 0.0117 0.038 0.0432
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.1006 0.2468
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0009 0.001
Brugia malayi Fatty acid desaturase family protein 0.0219 0.0932 0.1058
Trichomonas vaginalis ABC transporter, putative 0.0077 0.0163 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.038 0.0422
Loa Loa (eye worm) matrixin family protein 0.0155 0.0586 0.0656
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.0494 0.1213
Echinococcus granulosus geminin 0.0167 0.0648 0.5618
Trichomonas vaginalis ABC transporter, putative 0.0077 0.0163 1
Trichomonas vaginalis abcb9, putative 0.0077 0.0163 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1669 0.881 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0077 0.0163 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0077 0.0163 1
Schistosoma mansoni hypothetical protein 0.0099 0.0282 0.3019
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0077 0.0163 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0219 0.0932 1
Brugia malayi ABC transporter family protein 0.0077 0.0163 0.0185
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Schistosoma mansoni fatty acid desaturase 0.0219 0.0932 1
Echinococcus granulosus acetylcholinesterase 0.0106 0.0317 0.2585
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0219 0.0932 0.0782
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0077 0.0163 0.0175
Loa Loa (eye worm) hypothetical protein 0.0233 0.1006 0.1133
Brugia malayi acyl-CoA desaturase 0.1669 0.881 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0158 0.017
Loa Loa (eye worm) hypothetical protein 0.0077 0.0163 0.0175
Mycobacterium tuberculosis Probable conserved membrane protein 0.0219 0.0932 0.707
Schistosoma mansoni multidrug resistance protein 0.0077 0.0163 0.1746
Echinococcus granulosus acetylcholinesterase 0.0106 0.0317 0.2585
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0123 0.0129
Echinococcus multilocularis expressed conserved protein 0.0091 0.0237 0.058
Echinococcus multilocularis carboxylesterase 5A 0.0106 0.0317 0.0779
Leishmania major delta-6 fatty acid desaturase 0.0219 0.0932 0.0782
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0077 0.0163 0.5
Brugia malayi Carboxylesterase family protein 0.0106 0.0317 0.036
Trichomonas vaginalis ABC transporter, putative 0.0077 0.0163 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0077 0.0163 1
Echinococcus multilocularis multidrug resistance protein 1 0.0077 0.0163 0.04
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0106 0.0317 0.3404
Echinococcus granulosus expressed conserved protein 0.0091 0.0237 0.1842
Brugia malayi Matrixin family protein 0.007 0.0123 0.0139
Onchocerca volvulus 0.0219 0.0932 0.0932
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0255 0.1125 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Brugia malayi Fatty acid desaturase family protein 0.0219 0.0932 0.1058
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0077 0.0163 0.04
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0077 0.0163 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0048 0 0.0004
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0219 0.0932 0.8232
Brugia malayi Matrixin family protein 0.0169 0.0662 0.0751
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0077 0.0163 0.1166
Echinococcus multilocularis acetylcholinesterase 0.0106 0.0317 0.0779
Echinococcus granulosus carboxylesterase 5A 0.0106 0.0317 0.2585
Loa Loa (eye worm) hypothetical protein 0.0085 0.0206 0.0224
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0798 0.4075 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0268 0.0305
Echinococcus multilocularis geminin 0.0167 0.0648 0.159
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0219 0.0932 1
Echinococcus multilocularis multidrug resistance protein 1 0.0077 0.0163 0.04
Loa Loa (eye worm) hypothetical protein 0.0219 0.0932 0.105
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0085 0.0206 0.0392
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0255 0.1125 0.2761
Loa Loa (eye worm) hypothetical protein 0.0077 0.0163 0.0175
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0317 0.0351
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Loa Loa (eye worm) matrixin family protein 0.0169 0.0662 0.0742
Trichomonas vaginalis abcb9, putative 0.0077 0.0163 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0077 0.0163 0.04
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0077 0.0163 0.0175
Echinococcus multilocularis ATP binding cassette sub family B 0.0077 0.0158 0.0388
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0219 0.0932 0.0782
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0077 0.0163 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0277 0.2965
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0219 0.0932 0.707
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0077 0.0163 1
Loa Loa (eye worm) fatty acid desaturase 0.0219 0.0932 0.105
Loa Loa (eye worm) acetylcholinesterase 1 0.0106 0.0317 0.0351
Onchocerca volvulus Matrilysin homolog 0.007 0.0123 0.0123
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0077 0.0163 0.04
Brugia malayi multidrug resistance protein 3 0.0077 0.0163 0.0185
Echinococcus granulosus multidrug resistance protein 1 0.0077 0.0163 0.1166
Plasmodium falciparum stearoyl-CoA desaturase 0.1669 0.881 1
Trichomonas vaginalis ABC transporter, putative 0.0077 0.0163 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0077 0.0163 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0077 0.0163 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1251 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0019 0.0012
Mycobacterium leprae PROBABLE HYDROLASE 0.0085 0.0206 0.5
Leishmania major delta-12 fatty acid desaturase 0.0219 0.0932 0.0782
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0077 0.0163 0.04
Onchocerca volvulus 0.0099 0.0282 0.0281

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 160 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007] ChEMBL. No reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 18.526 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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