Detailed information for compound 1350841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.694 | Formula: C33H40N4O6
  • H donors: 0 H acceptors: 4 LogP: 3.43 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@@]2(N1C(=O)O/C/2=N\CC1CC1)Cc1ccccc1)C(=O)N(C3=O)CC)CC
  • InChi: 1S/C33H40N4O6/c1-5-22-23-16-17-24-25(28(39)36(8-4)27(24)38)26(23)33(18-20-12-10-9-11-13-20)30(34-19-21-14-15-21)43-32(41)37(33)29(22)42-31(40)35(6-2)7-3/h9-13,16,21,24-26H,5-8,14-15,17-19H2,1-4H3/b34-30-/t24-,25-,26+,33+/m1/s1
  • InChiKey: ZLEOGEXBEWODOC-ITXGLIFPSA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0189 0.0824 0.9152
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0433 0.1901
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0189 0.0824 0.3735
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0106 0.118
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0203 0.09 0.4246
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0203 0.09 0.5
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0444 0.2011
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0104 0.0469
Onchocerca volvulus 0.0177 0.0755 0.818
Brugia malayi Trypsin family protein 0.0189 0.0824 0.9152
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0189 0.0824 0.3735
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0203 0.09 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0718 0.333
Loa Loa (eye worm) hypothetical protein 0.0062 0.0119 0.1322
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1835 1 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.2046 1
Onchocerca volvulus 0.0203 0.09 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0203 0.09 0.4081
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0433 0.4814
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0203 0.09 1
Echinococcus granulosus geminin 0.0205 0.0912 0.4302
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0433 0.1901
Loa Loa (eye worm) hypothetical protein 0.0051 0.0055 0.0611
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Echinococcus granulosus tumor protein p63 0.0408 0.2046 1
Echinococcus granulosus expressed conserved protein 0.0112 0.0393 0.1699
Schistosoma mansoni patched 1 0.0051 0.0055 0.0249
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0718 0.333
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0106 0.118
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0106 0.118
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0203 0.09 0.4246
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0203 0.09 0.4081
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1835 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0912 0.4131
Loa Loa (eye worm) hypothetical protein 0.006 0.0104 0.115
Brugia malayi CHE-14 protein 0.0051 0.0055 0.0611
Echinococcus multilocularis geminin 0.0205 0.0912 0.4302
Schistosoma mansoni memapsin-2 (A01 family) 0.0437 0.2206 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.09 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.0095 0.0202
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0203 0.09 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0106 0.118
Echinococcus multilocularis expressed conserved protein 0.0112 0.0393 0.1699
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Loa Loa (eye worm) hypothetical protein 0.0189 0.0824 0.9152
Onchocerca volvulus 0.0189 0.0824 0.9042
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1835 1 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1835 1 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0203 0.09 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0055 0.0611
Loa Loa (eye worm) hypothetical protein 0.0119 0.0433 0.4814
Schistosoma mansoni hypothetical protein 0.0205 0.0912 0.4131

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 7.3753 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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