Detailed information for compound 1379183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 560.641 | Formula: C31H36N4O6
  • H donors: 1 H acceptors: 4 LogP: 2.88 Rotable bonds: 10
    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)NC3=O)CC
  • InChi: 1S/C31H36N4O6/c1-4-20-21-14-15-22-23(26(37)33-25(22)36)24(21)31(16-18-10-8-7-9-11-18)28(32-17-19-12-13-19)41-30(39)35(31)27(20)40-29(38)34(5-2)6-3/h7-11,14,19,22-24H,4-6,12-13,15-17H2,1-3H3,(H,33,36,37)/b32-28-/t22-,23-,24+,31+/m1/s1
  • InChiKey: FHQHBIUYYGFSHY-NZYHZNAPSA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense cytochrome P450, putative 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
Leishmania braziliensis cytochrome p450-like protein 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Cytochrome P450 family protein 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
Leishmania major cytochrome p450-like 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
Leishmania infantum 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
Trypanosoma cruzi cytochrome P450, putative 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
Trypanosoma brucei 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
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 potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Leishmania donovani cytochrome p450-like 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Loa Loa (eye worm) hypothetical protein 0.0189 0.0824 0.9152
Loa Loa (eye worm) hypothetical protein 0.006 0.0104 0.115
Onchocerca volvulus 0.0203 0.09 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0433 0.1901
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0203 0.09 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0055 0.0611
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0433 0.4814
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0912 0.4131
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0106 0.118
Brugia malayi Trypsin family protein 0.0189 0.0824 0.9152
Loa Loa (eye worm) hypothetical protein 0.0203 0.09 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0106 0.118
Echinococcus granulosus tumor protein p63 0.0408 0.2046 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Onchocerca volvulus 0.0189 0.0824 0.9042
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Loa Loa (eye worm) hypothetical protein 0.006 0.0106 0.118
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0055 0.0611
Loa Loa (eye worm) hypothetical protein 0.0189 0.0824 0.9152
Schistosoma mansoni hypothetical protein 0.0205 0.0912 0.4131
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1835 1 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.2046 1
Schistosoma mansoni patched 1 0.0051 0.0055 0.0249
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1835 1 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0437 0.2206 1
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Echinococcus granulosus 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
Loa Loa (eye worm) hypothetical protein 0.0119 0.0433 0.4814
Brugia malayi CHE-14 protein 0.0051 0.0055 0.0611
Echinococcus multilocularis geminin 0.0205 0.0912 0.4302
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0203 0.09 0.4246
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0106 0.118
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0203 0.09 0.4081
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0104 0.0469
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Echinococcus granulosus geminin 0.0205 0.0912 0.4302
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0718 0.333
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0203 0.09 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0119 0.1322
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1835 1 0.5
Onchocerca volvulus 0.0177 0.0755 0.818
Echinococcus granulosus expressed conserved protein 0.0112 0.0393 0.1699
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0203 0.09 0.4081
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0189 0.0824 0.3735
Echinococcus multilocularis protein dispatched 1 0.0058 0.0095 0.0202
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0444 0.2011
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1835 1 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0203 0.09 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0203 0.09 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0203 0.09 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0433 0.1901
Echinococcus multilocularis expressed conserved protein 0.0112 0.0393 0.1699
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Schistosoma mansoni hypothetical protein 0.0049 0.0045 0.0203
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1835 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0718 0.333
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0189 0.0824 0.3735

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.9953 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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) 10.4179 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) 18.3564 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) = 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
Potency (binding) = 39.8107 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

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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