Detailed information for compound 1828003
Basic information
Technical information
- Name: Unnamed compound
- MW: 294.348 | Formula: C18H18N2O2
-
H donors: 2
H acceptors: 3
LogP: 1.8
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccnc(c1)C1CC1)c1ccccc1
- InChi: 1S/C18H18N2O2/c21-18(20-22)17-15(12-4-2-1-3-5-12)16(17)13-8-9-19-14(10-13)11-6-7-11/h1-5,8-11,15-17,22H,6-7H2,(H,20,21)/t15-,16-,17-/m1/s1
- InChiKey: LASRJNMPYOZRDP-BRWVUGGUSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | histone deacetylase 7 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 8 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 3 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 5 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 9 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 6 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | histone deacetylase 1 | histone deacetylase 8 | 286 aa | 241 aa | 44.8 % |
| Trypanosoma cruzi | histone deacetylase, putative | histone deacetylase 3 | 428 aa | 374 aa | 30.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0431 | 1 | 0.5 | |
| Trypanosoma brucei | histone deacetylase 3 | 0.0314 | 0.4825 | 0.5 |
| Echinococcus multilocularis | enteropeptidase | 0.0431 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Onchocerca volvulus | 0.0431 | 1 | 0.5 | |
| Plasmodium vivax | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Brugia malayi | Trypsin-like protease protein 5 | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase | 0.0314 | 0.4825 | 0.4825 |
| Echinococcus granulosus | Peptidase S1 S6 chymotrypsin Hap | 0.0431 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0314 | 0.4825 | 0.5 |
| Echinococcus granulosus | transmembrane protease serine 3 | 0.0431 | 1 | 1 |
| Onchocerca volvulus | 0.0431 | 1 | 0.5 | |
| Echinococcus multilocularis | Mastin | 0.0431 | 1 | 1 |
| Echinococcus multilocularis | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Echinococcus granulosus | Mastin | 0.0431 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0431 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0212 | 0.0328 | 0.0328 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0431 | 1 | 1 |
| Plasmodium falciparum | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Echinococcus granulosus | enteropeptidase | 0.0431 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Onchocerca volvulus | 0.0431 | 1 | 0.5 | |
| Echinococcus multilocularis | glycoprotein Antigen 5 | 0.0431 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0321 | 0.5153 | 0.0634 |
| Schistosoma mansoni | hypothetical protein | 0.0431 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Brugia malayi | Trypsin family protein | 0.0431 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0321 | 0.5153 | 0.0634 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0314 | 0.4825 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0431 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Echinococcus multilocularis | Peptidase S1 S6, chymotrypsin Hap | 0.0431 | 1 | 1 |
| Plasmodium falciparum | histone deacetylase 2 | 0.0314 | 0.4825 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0431 | 1 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0431 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0431 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0431 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0314 | 0.4825 | 0.5 |
| Brugia malayi | Chymotrypsin-like protease CTRL-1 precursor | 0.0431 | 1 | 1 |
| Echinococcus multilocularis | transmembrane protease serine 3 | 0.0431 | 1 | 1 |
| Echinococcus granulosus | glycoprotein Antigen 5 | 0.0431 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0314 | 0.4825 | 0.4825 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0314 | 0.4825 | 0.5 |
| Loa Loa (eye worm) | trypsin family protein | 0.0431 | 1 | 1 |
| Onchocerca volvulus | 0.0431 | 1 | 0.5 | |
| Echinococcus granulosus | subfamily S1A unassigned peptidase S01 family | 0.0431 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0321 | 0.5153 | 0.0634 |
| Onchocerca volvulus | 0.0431 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CL (ADMET) | < 36 ml/min.kg | Intrinsic clearance in human liver microsomes by LC-MS/MS analysis | ChEMBL. | 24261862 |
| IC50 (binding) | = 0.02 uM | Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 0.03 uM | Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 0.12 uM | Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 0.26 uM | Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 0.67 uM | Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 4.8 uM | Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 5.6 uM | Inhibition of human recombinant full length HDAC6 after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | = 18 uM | Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay | ChEMBL. | 24261862 |
| IC50 (binding) | > 50 uM | Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay | ChEMBL. | 24261862 |
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: CHEMBL3109993
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.