Detailed information for compound 1685965
Basic information
Technical information
- Name: Unnamed compound
- MW: 541.687 | Formula: C31H39N7O2
-
H donors: 2
H acceptors: 4
LogP: 3.98
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccc(nc1)N1CCN(CC1)C
- InChi: 1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
- InChiKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
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 | retinoblastoma binding protein 7 | Starlite/ChEMBL | References |
| Homo sapiens | enhancer of zeste 2 polycomb repressive complex 2 subunit | Starlite/ChEMBL | References |
| Homo sapiens | AE binding protein 2 | Starlite/ChEMBL | References |
| Homo sapiens | enhancer of zeste 1 polycomb repressive complex 2 subunit | References | |
| Homo sapiens | embryonic ectoderm development | References | |
| Homo sapiens | SUZ12 polycomb repressive complex 2 subunit | References | |
| Homo sapiens | retinoblastoma binding protein 4 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | ribosome assembly protein RRB1, putative | retinoblastoma binding protein 7 | 469 aa | 414 aa | 23.9 % |
| Trypanosoma brucei | predicted WD40 repeat protein | retinoblastoma binding protein 4 | 424 aa | 420 aa | 23.6 % |
| Trypanosoma cruzi | POC1 centriolar protein homolog | embryonic ectoderm development | 441 aa | 355 aa | 20.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | chromatin assembly factor 1 protein WD40 domain, putative | 0.0015 | 0 | 0.5 |
| Plasmodium vivax | chromatin assembly factor 1 P55 subunit, putative | 0.0015 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0393 | 0.546 | 0.546 |
| Plasmodium vivax | chromatin assembly factor 1 P55 subunit, putative | 0.0015 | 0 | 0.5 |
| Echinococcus granulosus | polycomb protein EED | 0.0115 | 0.1444 | 0.1444 |
| Brugia malayi | WD domain containing protein | 0.0115 | 0.1444 | 0.1614 |
| Plasmodium falciparum | chromatin assembly factor 1 subunit, putative | 0.0015 | 0 | 0.5 |
| Echinococcus multilocularis | histone lysine N methyltransferase E(z) | 0.0228 | 0.3076 | 0.3076 |
| Echinococcus multilocularis | polycomb protein suz12 A | 0.0393 | 0.546 | 0.546 |
| Schistosoma mansoni | embryonic ectoderm development protein | 0.0115 | 0.1444 | 0.1444 |
| Giardia lamblia | Histone acetyltransferase type B subunit 2 | 0.0015 | 0 | 0.5 |
| Echinococcus granulosus | polycomb protein suz12 A | 0.0393 | 0.546 | 0.546 |
| Loa Loa (eye worm) | SET domain-containing protein | 0.0228 | 0.3076 | 1 |
| Toxoplasma gondii | RbAp48 | 0.0015 | 0 | 0.5 |
| Onchocerca volvulus | 0.0093 | 0.113 | 0.5 | |
| Echinococcus granulosus | histone lysine N methyltransferase Ez | 0.0228 | 0.3076 | 0.3076 |
| Echinococcus multilocularis | Zinc finger protein jing protein | 0.0708 | 1 | 1 |
| Plasmodium falciparum | chromatin assembly factor 1 P55 subunit, putative | 0.0015 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | WD domain-containing protein | 0.0115 | 0.1444 | 0.1614 |
| Schistosoma mansoni | enhancer of zeste ezh | 0.0228 | 0.3076 | 0.3076 |
| Brugia malayi | SET domain containing protein | 0.0228 | 0.3076 | 1 |
| Echinococcus multilocularis | polycomb protein EED | 0.0115 | 0.1444 | 0.1444 |
| Toxoplasma gondii | WD domain, G-beta repeat-containing protein | 0.0015 | 0 | 0.5 |
| Entamoeba histolytica | WD domain containing protein | 0.0015 | 0 | 0.5 |
| Plasmodium vivax | chromatin assembly factor 1 protein WD40 domain, putative | 0.0015 | 0 | 0.5 |
| Schistosoma mansoni | ae-1 binding protein aebp2 | 0.0708 | 1 | 1 |
| Toxoplasma gondii | RbAp46 | 0.0015 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 79 nM | Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis | ChEMBL. | 24900432 |
| IC50 (binding) | = 0.004 uM | Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using histone H3 peptide (21 to 44) as substrate and [3H]SAM after 1 hr | ChEMBL. | 24900432 |
| IC50 (binding) | = 0.1 uM | Inhibition of PRC2 complex of EZH1, EED, SUZ12, AEBP2 and RbAp48 using histone H3 peptide (21 to 44) as substrate and [3H]SAM after 1 hr by SPA | ChEMBL. | 24900432 |
| IC50 (binding) | = 49 uM | Inhibition of SET7 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | = 54 uM | Inhibition of PRMT3 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of SUV39H2 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of SUV39H1 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of SETMAR using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of PRMT5 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of PRMT1 using histone H4 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of G9a using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of DOT1L using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of mouse DNMT3b1 using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | > 100 uM | Inhibition of DNMT3a using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | = 116 uM | Inhibition of PRMT4 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| IC50 (binding) | = 121 uM | Inhibition of DNMT1 using polydi-dc as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins | ChEMBL. | 24900432 |
| Ki (binding) | = 0.6 nM | Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using histone H3 peptide (21 to 44) as substrate and [3H]SAM after 30 mins | ChEMBL. | 24900432 |
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.
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
- ChEMBL: CHEMBL2204997
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.