Detailed information for compound 1302910
Basic information
Technical information
- Name: Unnamed compound
- MW: 497.497 | Formula: C25H27N3O8
-
H donors: 0
H acceptors: 4
LogP: 2.1
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)N1[C@@H](C[C@]23C1=NC(=C([C@@H]3N(c1c2cccc1)CC=C)C(=O)OC)C(=O)OC)C(=O)OC
- InChi: 1S/C25H27N3O8/c1-6-12-27-15-11-9-8-10-14(15)25-13-16(20(29)33-3)28(24(32)36-7-2)23(25)26-18(22(31)35-5)17(19(25)27)21(30)34-4/h6,8-11,16,19H,1,7,12-13H2,2-5H3/t16-,19-,25-/m0/s1
- InChiKey: OFVRHPRDBHTAQC-GIIVHJRKSA-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 | RecQ helicase-like | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | bromodomain containing protein | 0.0061 | 0.7742 | 0.7725 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0035 | 0.3603 | 0.3087 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 0.1907 | 0.1254 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0035 | 0.3603 | 0.3087 |
| Echinococcus granulosus | zinc finger protein | 0.0019 | 0.1128 | 0.0413 |
| Schistosoma mansoni | methyl-cpg binding protein mbd | 0.0017 | 0.0746 | 0.0679 |
| Schistosoma mansoni | hypothetical protein | 0.002 | 0.1288 | 0.1225 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.1907 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0073 | 0.0073 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.4331 | 0.4289 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 1 |
| Plasmodium vivax | ATP-dependent Clp protease proteolytic subunit, putative | 0.0026 | 0.2243 | 0.2243 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 0.1907 | 0.1254 |
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0037 | 0.3972 | 0.3928 |
| Trypanosoma cruzi | ISWI complex protein | 0.0015 | 0.0481 | 0.2226 |
| Plasmodium falciparum | ATP-dependent Clp protease proteolytic subunit | 0.0026 | 0.2243 | 0.0415 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0022 | 0.1577 | 0.1516 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.1907 | 0.1848 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.462 | 0.458 |
| Loa Loa (eye worm) | bromodomain containing protein | 0.0017 | 0.0839 | 0.0772 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.1907 | 0.1907 |
| Loa Loa (eye worm) | hypothetical protein | 0.0068 | 0.8868 | 0.886 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 0.1907 | 0.1254 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 0.1907 | 0.1254 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.1907 | 1 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0076 | 1 | 1 |
| Schistosoma mansoni | methyl-cpg binding protein mbd | 0.0017 | 0.0746 | 0.0679 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.1907 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0073 | 0.0000000015538 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.1907 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0746 | 0.0679 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0073 | 0.0073 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.1907 | 1 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 0.5 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.002 | 0.1288 | 0.1225 |
| Plasmodium vivax | ATP-dependent Clp protease proteolytic subunit, putative | 0.0076 | 1 | 1 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) | 0.005 | 0.5923 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.1907 | 0.1907 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0073 | 0.0381 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.1907 | 0.1848 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 0.1907 | 0.1254 |
| Schistosoma mansoni | zinc finger protein | 0.0019 | 0.1128 | 0.1063 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.1907 | 0.1848 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0026 | 0.2243 | 0.2186 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 0.5 |
| Brugia malayi | Bromodomain containing protein | 0.0037 | 0.3962 | 0.2539 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.1907 | 0.1848 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0017 | 0.0746 | 0.0679 |
| Echinococcus granulosus | ATP dependent Clp protease proteolytic subunit | 0.0076 | 1 | 1 |
| Brugia malayi | PHD-finger family protein | 0.0024 | 0.1936 | 0.0036 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.1907 | 0.5 |
| Brugia malayi | Bromodomain containing protein | 0.0073 | 0.9515 | 0.9401 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 0.1907 | 0.1254 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.1907 | 0.1848 |
| Trypanosoma cruzi | ISWI complex protein | 0.0015 | 0.0481 | 0.2226 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0058 | 0.72 | 0.6974 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 0.5 |
| Echinococcus multilocularis | peptidase Clp (S14 family) | 0.005 | 0.5923 | 0.5594 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0076 | 1 | 1 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) | 0.005 | 0.5923 | 0.5 |
| Echinococcus multilocularis | zinc finger protein | 0.0019 | 0.1128 | 0.0413 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.1907 | 0.5 |
| Schistosoma mansoni | histone-lysine n-methyltransferase setb1 | 0.0017 | 0.0746 | 0.0679 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.1907 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0015 | 0.0481 | 0.0411 |
| Schistosoma mansoni | peptidase Clp (S14 family) | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0022 | 0.1577 | 0.0898 |
| Plasmodium falciparum | ATP-dependent Clp protease proteolytic subunit | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0058 | 0.72 | 0.6974 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0022 | 0.1577 | 0.0898 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) | 0.005 | 0.5923 | 0.4744 |
| Toxoplasma gondii | hypothetical protein | 0.0026 | 0.2243 | 0.2243 |
| Echinococcus granulosus | peptidase Clp S14 family | 0.005 | 0.5923 | 0.5594 |
| Schistosoma mansoni | zinc finger protein | 0.0015 | 0.0481 | 0.0411 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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.
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: CHEMBL1408483
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.