Detailed information for compound 1493781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.681 | Formula: C32H39N5O7
  • H donors: 4 H acceptors: 4 LogP: 3.13 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)NC(=O)Nc1cccc2c1O[C@H](CN(C(=O)Nc1ccc(cc1)OC)C)[C@@H](C)CN(C2=O)[C@@H](CO)C
  • InChi: 1S/C32H39N5O7/c1-20-17-37(21(2)19-38)30(39)26-7-6-8-27(35-31(40)33-22-9-13-24(42-4)14-10-22)29(26)44-28(20)18-36(3)32(41)34-23-11-15-25(43-5)16-12-23/h6-16,20-21,28,38H,17-19H2,1-5H3,(H,34,41)(H2,33,35,40)/t20-,21+,28+/m0/s1
  • InChiKey: FWTGBBHQFCWIPB-BALWLHIASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Schistosoma mansoni hypothetical protein 0.0024 0.004 0.0163
Brugia malayi Bromodomain containing protein 0.0029 0.0087 0.039
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0327 0.1466
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0052 0.0295 0.1205
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0052 0.0295 0.0295
Mycobacterium ulcerans transmembrane transport protein 0.0035 0.0137 0.5
Trypanosoma cruzi cAMP response protein 1 0.0035 0.0137 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0192 0.0219
Trypanosoma brucei cAMP response protein 1, putative 0.0035 0.0137 1
Schistosoma mansoni jumonji domain containing protein 0.0076 0.0517 0.211
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0035 0.0137 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0052 0.0295 0.1205
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0035 0.0137 0.005
Schistosoma mansoni voltage-gated potassium channel 0.0288 0.245 1
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0035 0.0137 1
Echinococcus multilocularis peregrin 0.0029 0.0087 0.0099
Mycobacterium leprae Conserved hypothetical protein 0.0035 0.0137 1
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.1996 0.2278
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0035 0.0137 1
Schistosoma mansoni cyclic nucleotide-gated ion channel 0.0035 0.0137 0.0558
Echinococcus multilocularis cAMP dependent protein kinase regulatory 0.0035 0.0137 0.0156
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0198 0.081
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0035 0.0137 0.0156
Leishmania major protein kinase A regulatory subunit, putative 0.0035 0.0137 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0061 0.0375 0.0375
Onchocerca volvulus Alhambra homolog 0.0029 0.0087 0.2318
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0052 0.0295 0.1325
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0035 0.0137 0.005
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0035 0.0137 0.0558
Echinococcus multilocularis cAMP dependent protein kinase type II regulatory 0.0035 0.0137 0.0156
Schistosoma mansoni survival motor neuron protein 0.0049 0.0263 0.1072
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0137 0.5
Brugia malayi Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog 0.0035 0.0137 0.0614
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0052 0.0295 0.1205
Schistosoma mansoni sodium/chloride dependent transporter 0.0061 0.0375 0.153
Echinococcus granulosus cGMP dependent protein kinase 0.0035 0.0137 0.0614
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0035 0.0137 0.005
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0035 0.0137 0.0156
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0024 0.004 0.0179
Echinococcus granulosus cGMP dependent protein kinase 1 0.0035 0.0137 0.0614
Schistosoma mansoni voltage-gated potassium channel 0.0076 0.0517 0.2109
Loa Loa (eye worm) cAMP-dependent protein kinase regulatory subunit 0.0035 0.0137 0.0137
Plasmodium falciparum phd finger protein, putative 0.0029 0.0087 0.6355
Brugia malayi hypothetical protein 0.0238 0.1996 0.8955
Brugia malayi Egg laying defective protein 4 0.0035 0.0137 0.0614
Schistosoma mansoni lipoxygenase 0.0056 0.0327 0.1334
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0137 0.0477
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0052 0.0295 0.1325
Echinococcus granulosus cGMP dependent protein kinase 1 0.0035 0.0137 0.0614
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0035 0.0137 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0052 0.0295 0.1205
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0052 0.0295 0.1258
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0247 0.207 1
Echinococcus multilocularis cAMP dependent protein kinase type I beta 0.0035 0.0137 0.0156
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0143 0.0585
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0087 0.6355
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0192 0.0862
Echinococcus granulosus cAMP dependent protein kinase type I beta 0.0035 0.0137 0.0614
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0035 0.0137 0.0156
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0035 0.0137 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0076 0.0517 0.059
Echinococcus multilocularis expressed conserved protein 0.0035 0.0137 0.0156
Loa Loa (eye worm) hypothetical protein 0.0238 0.1996 0.1996
Loa Loa (eye worm) AGC/PKG protein kinase 0.0035 0.0137 0.0137
Echinococcus granulosus voltage gated potassium channel 0.0076 0.0517 0.2319
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0052 0.0295 0.0295
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0035 0.0137 0.5
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0035 0.0137 1
Schistosoma mansoni hypothetical protein 0.0035 0.0137 0.0558
Echinococcus granulosus single minded 2 0.0024 0.004 0.0179
Loa Loa (eye worm) hypothetical protein 0.005 0.0279 0.0279
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0035 0.0137 0.005
Schistosoma mansoni similar to Protein C20orf152 homolog 0.0035 0.0137 0.0558
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0035 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0049 0.0263 0.1072
Mycobacterium tuberculosis Conserved protein 0.0035 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0517 0.0517
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0137 0.0558
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0052 0.0295 0.1205
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0143 0.0585
Loa Loa (eye worm) hypothetical protein 0.0035 0.0137 0.0137
Onchocerca volvulus 0.0061 0.0375 1
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0035 0.0137 1
Leishmania major hypothetical protein, conserved 0.0035 0.0137 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0035 0.0137 1
Trypanosoma brucei Flagellar Member 6 0.0035 0.0137 1
Mycobacterium ulcerans hypothetical protein 0.0035 0.0137 0.5
Onchocerca volvulus 0.0035 0.0137 0.3647
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0035 0.0137 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0264 0.2229 0.2229
Echinococcus granulosus peregrin 0.0029 0.0087 0.039
Schistosoma mansoni camp-dependent protein kinase type II regulatory subunit 0.0035 0.0137 0.0558
Mycobacterium ulcerans hypothetical protein 0.0035 0.0137 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0061 0.0375 0.1682
Trichomonas vaginalis cAMP-dependent protein kinase type I-beta regulatory subunit, putative 0.0035 0.0137 0.0477
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0035 0.0137 0.005
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0035 0.0137 0.0558
Trypanosoma cruzi Flagellar Member 6 0.0035 0.0137 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0247 0.207 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0035 0.0137 0.0558
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0143 0.0143
Mycobacterium ulcerans hypothetical protein 0.0035 0.0137 0.5
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0035 0.0137 1
Leishmania major hypothetical protein, unknown function 0.0035 0.0137 0.5
Mycobacterium ulcerans transcriptional regulatory protein 0.0035 0.0137 0.5
Echinococcus granulosus patatin phospholipase domain containing protein 0.0035 0.0137 0.0614
Brugia malayi PHD-finger family protein 0.0029 0.0087 0.039
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0087 0.0355
Schistosoma mansoni hypothetical protein 0.0029 0.0087 0.0355
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0035 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0087 0.0087
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0076 0.0517 0.2319
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0035 0.0137 0.0558
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0137 0.0558
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0052 0.0295 0.1205
Schistosoma mansoni camp-dependent protein kinase type II-alpha regulatory subunit 0.0035 0.0137 0.0558
Loa Loa (eye worm) hypothetical protein 0.0229 0.1911 0.1911
Schistosoma mansoni voltage-gated potassium channel 0.0076 0.0517 0.2109
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0264 0.2229 0.2543
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0087 0.0099
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0035 0.0137 0.0614
Trypanosoma cruzi cAMP response protein 1, putative 0.0035 0.0137 0.5
Schistosoma mansoni 60S ribosomal protein L21 0.0042 0.0198 0.081
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0327 0.0373
Brugia malayi MH2 domain containing protein 0.0144 0.1135 0.5094
Onchocerca volvulus 0.0035 0.0137 0.3647
Leishmania major protein kinase, putative 0.0035 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0375 0.0375
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0035 0.0137 0.0156
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.0698 0.0796
Treponema pallidum sodium- and chloride- dependent transporter 0.0061 0.0375 1
Loa Loa (eye worm) hypothetical protein 0.1115 1 1
Brugia malayi jmjC domain containing protein 0.0036 0.0143 0.0643
Trypanosoma cruzi cAMP binding protein, putative 0.0035 0.0137 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0076 0.0517 0.059
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0052 0.0295 0.1258
Leishmania major regulatory subunit of protein kinase a-like protein 0.0035 0.0137 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0052 0.0295 0.0337
Mycobacterium tuberculosis Conserved hypothetical protein 0.0035 0.0137 0.5
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0035 0.0137 0.0558
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0143 0.0164
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8763 1
Echinococcus multilocularis serotonin transporter 0.0061 0.0375 0.0428
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0061 0.0375 0.153
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0035 0.0137 0.0558
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.1996 0.8955
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0264 0.2229 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0035 0.0137 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.0137 0.5
Brugia malayi N-terminal motif family protein 0.0035 0.0137 0.0614
Trypanosoma brucei cAMP binding protein, putative 0.0035 0.0137 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0137 0.0477
Toxoplasma gondii hypothetical protein 0.1115 1 1
Schistosoma mansoni camp-dependent protein kinase regulatory chain 0.0035 0.0137 0.0558
Loa Loa (eye worm) hypothetical protein 0.0052 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.1115 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0264 0.2229 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0061 0.0375 0.0375
Trichomonas vaginalis cAMP-dependent protein kinase regulatory subunit, putative 0.0035 0.0137 0.0477
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0035 0.0137 0.3647
Trypanosoma cruzi protein kinase A regulatory subunit 0.0035 0.0137 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0087 0.0087
Leishmania major hypothetical protein, conserved 0.0035 0.0137 0.5
Echinococcus granulosus cAMP dependent protein kinase regulatory 0.0035 0.0137 0.0614
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0263 0.1178
Brugia malayi Cyclic-nucleotide gated cation channel 0.0052 0.0295 0.1325
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0137 0.0558
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0087 0.039
Onchocerca volvulus 0.0049 0.0263 0.7003
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0035 0.0137 0.0156
Loa Loa (eye worm) hypothetical protein 0.0061 0.0375 0.0375
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0143 0.0643
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0076 0.0517 0.2319
Echinococcus granulosus cAMP dependent protein kinase type II regulatory 0.0035 0.0137 0.0614
Mycobacterium ulcerans regulatory protein 0.0035 0.0137 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0137 0.0477
Leishmania major protein kinase, putative 0.0035 0.0137 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.0698 0.313
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0373 0.0373
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1135 0.1135
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0052 0.0295 0.1325
Loa Loa (eye worm) hypothetical protein 0.0061 0.0375 0.0375
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1115 1 1
Leishmania major hypothetical protein, conserved 0.0035 0.0137 0.5
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0052 0.0295 0.0337
Trypanosoma brucei protein kinase A regulatory subunit 0.0035 0.0137 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1135 0.1135
Echinococcus granulosus serotonin transporter 0.0061 0.0375 0.1682
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0035 0.0137 0.0614
Echinococcus multilocularis hyperpolarization activated cyclic 0.0052 0.0295 0.0337
Brugia malayi jmjC domain containing protein 0.0096 0.0698 0.313
Loa Loa (eye worm) serotonin transporter b 0.0061 0.0375 0.0375
Echinococcus granulosus hyperpolarization activated cyclic 0.0052 0.0295 0.1325
Echinococcus multilocularis hyperpolarization activated cyclic 0.0052 0.0295 0.0337
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0052 0.0295 0.0337
Echinococcus granulosus hyperpolarization activated cyclic 0.0052 0.0295 0.1325
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0052 0.0295 0.1325
Plasmodium falciparum cGMP-dependent protein kinase 0.0035 0.0137 1
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0035 0.0137 0.0558
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0035 0.0137 0.005
Leishmania major cyclic nucleotide-binding protein-like protein 0.0035 0.0137 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0288 0.245 1
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0035 0.0137 0.5
Brugia malayi cAMP-dependent protein kinase regulatory chain, putative 0.0035 0.0137 0.0614

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 9.1962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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