Detailed information for compound 1269725
Basic information
Technical information
- TDR Targets ID: 1269725
- Name: MLS000393439
- MW: 534.412 | Formula: C24H21Cl2N3O5S
-
H donors: 1
H acceptors: 5
LogP: 4.27
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(Nc1nc(C)c(cc1Cl)Cl)COC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cccc2
- InChi: 1S/C24H21Cl2N3O5S/c1-15-20(25)12-21(26)23(27-15)28-22(30)14-34-24(31)17-6-8-19(9-7-17)35(32,33)29-11-10-16-4-2-3-5-18(16)13-29/h2-9,12H,10-11,13-14H2,1H3,(H,27,28,30)
- InChiKey: YPWNORSLKSNQSK-UHFFFAOYSA-N
Network
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Synonyms
- SMR000243863
- ZINC02621830
- T5226555
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.3711 | 0.3621 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0141 | 1 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.3711 | 0.5 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0012 | 0.0141 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.3711 | 0.3711 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 1 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.3711 | 0.3711 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.3711 | 0.3711 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0141 | 0.0141 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.3711 | 0.3711 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.3711 | 0.3621 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.3711 | 0.3621 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 1 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.3711 | 0.5 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.3711 | 0.3711 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.8578 | 0.5 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.3711 | 0.5 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 1 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0141 | 0.0141 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 1 | 0.5 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 1 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0141 | 0.0000000030455 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 1 | 1 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.3711 | 0.3621 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0141 | 0.0141 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 1 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 1 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 1 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 1 | 1 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.8578 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 8.9125 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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: CHEMBL1379222
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.