Detailed information for compound 1443939

Basic information

Technical information
  • TDR Targets ID: 1443939
  • Name: NCGC00074546-01
  • MW: 641.755 | Formula: C40H39N3O5
  • H donors: 0 H acceptors: 3 LogP: 6.32 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C[C@@]1(C(=O)OC)N(C[C@H]2[C@@H]1c1cc(n(c1C2)Cc1cccc2c1cccc2)C(=O)N(C)C)C(=O)c1ccccc1
  • InChi: 1S/C40H39N3O5/c1-41(2)38(45)35-22-33-34(42(35)24-29-15-10-14-27-11-8-9-16-32(27)29)21-30-25-43(37(44)28-12-6-5-7-13-28)40(36(30)33,39(46)48-4)23-26-17-19-31(47-3)20-18-26/h5-20,22,30,36H,21,23-25H2,1-4H3/t30-,36+,40+/m0/s1
  • InChiKey: MOILRQCOJTVQJR-JVUNTEAGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • CMLD1_000016
  • UPCMLD02AMDF002061

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma congolense cytochrome P450, putative 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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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 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 infantum 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
Loa Loa (eye worm) CYP4Cod1 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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) cytochrome P450 family 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein 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
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0027 0.0237 0.0229
Schistosoma mansoni acetylcholinesterase 0.0128 0.1461 0.1453
Loa Loa (eye worm) hypothetical protein 0.076 0.9116 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.076 0.9116 0.9115
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.004 0.0391 0.0395
Brugia malayi latrophilin 2 splice variant baaae 0.0027 0.0237 0.0225
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0701 1
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.0112 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0013 0.0059 0.0028
Schistosoma mansoni glutaminase 0.022 0.2573 0.2567
Loa Loa (eye worm) pigment dispersing factor receptor c 0.004 0.0391 0.0395
Brugia malayi Latrophilin receptor protein 2 0.0013 0.0059 0.0028
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.024 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0128 0.1461 0.1453
Loa Loa (eye worm) glutaminase 2 0.022 0.2573 0.2797
Loa Loa (eye worm) hypothetical protein 0.0027 0.0237 0.0225
Schistosoma mansoni BC026374 protein (S09 family) 0.0128 0.1461 0.1453
Brugia malayi Cytochrome P450 family protein 0.0028 0.024 0.0228
Brugia malayi follicle stimulating hormone receptor 0.028 0.3293 0.3589
Brugia malayi cytochrome P450 0.0017 0.0112 0.0087
Loa Loa (eye worm) hypothetical protein 0.004 0.0391 0.0395
Mycobacterium ulcerans carboxylesterase, LipT 0.0128 0.1461 0.5482
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0013 0.0059 0.005
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0035 0.0002
Schistosoma mansoni neuroligin 3 (S09 family) 0.0128 0.1461 0.1453
Schistosoma mansoni hypothetical protein 0.0494 0.5888 0.5885
Brugia malayi Carboxylesterase family protein 0.0128 0.1461 0.1572
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0128 0.1461 0.5678
Echinococcus multilocularis acetylcholinesterase 0.076 0.9116 0.9115
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.024 0.0228
Mycobacterium tuberculosis Carboxylesterase LipT 0.0128 0.1461 1
Onchocerca volvulus 0.0128 0.1461 1
Loa Loa (eye worm) hypothetical protein 0.076 0.9116 1
Loa Loa (eye worm) glutaminase 0.022 0.2573 0.2797
Mycobacterium ulcerans glutaminase 0.022 0.2573 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.3293 0.3589
Loa Loa (eye worm) acetylcholinesterase 1 0.076 0.9116 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Schistosoma mansoni hypothetical protein 0.0013 0.0059 0.005
Onchocerca volvulus 0.0128 0.1461 1
Schistosoma mansoni hypothetical protein 0.0017 0.0112 0.0103
Brugia malayi Carboxylesterase family protein 0.0128 0.1461 0.1572
Brugia malayi Calcitonin receptor-like protein seb-1 0.004 0.0391 0.0395
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Loa Loa (eye worm) carboxylesterase 0.076 0.9116 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0013 0.0059 0.005
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0128 0.1461 1
Schistosoma mansoni cpg binding protein 0.0037 0.0349 0.034
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.024 0.0228
Schistosoma mansoni gliotactin 0.0128 0.1461 0.1453
Loa Loa (eye worm) hypothetical protein 0.0013 0.0059 0.0028
Brugia malayi Cytochrome P450 family protein 0.0017 0.0112 0.0087
Echinococcus multilocularis BC026374 protein (S09 family) 0.0128 0.1461 0.1453
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0325 0.0321
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.067 0.0701
Brugia malayi Carboxylesterase family protein 0.076 0.9116 1
Brugia malayi hypothetical protein 0.0128 0.1461 0.1572
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.024 0.0521
Echinococcus multilocularis cpg binding protein 0.0037 0.0349 0.034
Trichomonas vaginalis spcc417.12 protein, putative 0.0128 0.1461 0.5678
Loa Loa (eye worm) cytochrome P450 0.0017 0.0112 0.0087
Trichomonas vaginalis glutaminase, putative 0.022 0.2573 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0035 0.0026
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Onchocerca volvulus 0.0128 0.1461 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0035 0.0026
Brugia malayi Carboxylesterase family protein 0.0128 0.1461 0.1572
Echinococcus multilocularis acetylcholinesterase 0.076 0.9116 0.9115
Schistosoma mansoni cytochrome P450 0.0017 0.0112 0.0103
Schistosoma mansoni hypothetical protein 0.0013 0.0059 0.005
Schistosoma mansoni hypothetical protein 0.0013 0.0059 0.005
Onchocerca volvulus 0.0128 0.1461 1
Echinococcus multilocularis carboxylesterase 5A 0.076 0.9116 0.9115
Brugia malayi Cytochrome P450 family protein 0.0063 0.067 0.0701
Brugia malayi glutaminase DH11.1 0.022 0.2573 0.2797
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0128 0.1461 0.1453
Brugia malayi Carboxylesterase family protein 0.0128 0.1461 0.1572
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.0112 0.0103
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5888 0.5885
Echinococcus granulosus BC026374 protein S09 family 0.0128 0.1461 0.1453
Echinococcus granulosus GPCR family 2 0.0013 0.0059 0.005
Mycobacterium leprae putative cytochrome p450 0.0017 0.0112 0.5
Trypanosoma brucei cytochrome P450, putative 0.0028 0.024 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0013 0.0059 0.005
Schistosoma mansoni hypothetical protein 0.0013 0.0059 0.005
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0128 0.1461 0.1453
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Leishmania major cytochrome p450-like protein 0.0028 0.024 1
Loa Loa (eye worm) CYP4Cod1 0.0028 0.024 0.0228
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0013 0.0059 0.005
Brugia malayi Carboxylesterase family protein 0.076 0.9116 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0128 0.1461 1
Loa Loa (eye worm) carboxylesterase 0.0128 0.1461 0.1572
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0128 0.1461 0.1453
Echinococcus granulosus cpg binding protein 0.0037 0.0349 0.034
Echinococcus granulosus neuroligin 0.0128 0.1461 0.1453
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus acetylcholinesterase 0.076 0.9116 0.9115
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0796 0.0788
Echinococcus multilocularis 0.0017 0.0112 0.0103
Echinococcus multilocularis para nitrobenzyl esterase 0.0128 0.1461 0.1453
Echinococcus granulosus acetylcholinesterase 0.076 0.9116 0.9115
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.024 1
Echinococcus granulosus para nitrobenzyl esterase 0.0128 0.1461 0.1453
Schistosoma mansoni cpg binding protein 0.0037 0.0349 0.034
Echinococcus multilocularis neuroligin 0.0128 0.1461 0.1453
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0128 0.1461 0.1453
Brugia malayi Cytochrome P450 family protein 0.0028 0.024 0.0228
Loa Loa (eye worm) hypothetical protein 0.0128 0.1461 0.1572
Echinococcus multilocularis GPCR, family 2 0.0013 0.0059 0.005
Onchocerca volvulus 0.0128 0.1461 1
Echinococcus granulosus carboxylesterase 5A 0.076 0.9116 0.9115
Schistosoma mansoni cpg binding protein 0.0035 0.0325 0.0316
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5888 0.5885
Loa Loa (eye worm) carboxylesterase 0.0128 0.1461 0.1572
Brugia malayi CXXC zinc finger family protein 0.0035 0.0325 0.0321
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0013 0.0059 0.0028

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 2.511886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 6.309573445 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 19.95262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 2.5119 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (ADMET) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 25.1189 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

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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