Detailed information for compound 1588067
Basic information
Technical information
- Name: Unnamed compound
- MW: 382.413 | Formula: C20H22N4O4
-
H donors: 4
H acceptors: 4
LogP: 1.99
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NN=Cc1ccccc1O)CCCCC(=O)NN=Cc1ccccc1O
- InChi: 1S/C20H22N4O4/c25-17-9-3-1-7-15(17)13-21-23-19(27)11-5-6-12-20(28)24-22-14-16-8-2-4-10-18(16)26/h1-4,7-10,13-14,25-26H,5-6,11-12H2,(H,23,27)(H,24,28)
- InChiKey: JLZRXDKIRXEOIZ-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 | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | 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 |
|---|---|---|---|---|---|
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | replication factor A 1, rfa1, putative | 0.0791 | 0.9449 | 0.9053 |
| Toxoplasma gondii | OB-fold nucleic acid binding domain-containing protein | 0.0209 | 0.1634 | 0.3907 |
| Echinococcus granulosus | replication protein A 70 kDa DNA binding | 0.0832 | 1 | 1 |
| Leishmania major | replication factor A, 51kDa subunit, putative | 0.0399 | 0.4182 | 0.5 |
| Echinococcus multilocularis | replication protein A 70 kDa DNA binding | 0.0832 | 1 | 1 |
| Trypanosoma cruzi | Replication factor A protein 1 | 0.0399 | 0.4182 | 0.5 |
| Trichomonas vaginalis | replication factor A 1, rfa1, putative | 0.0832 | 1 | 1 |
| Onchocerca volvulus | Putative replication factor A 73 kDa subunit | 0.0745 | 0.8826 | 0.5 |
| Toxoplasma gondii | replication factor-a protein 1 (rpa1) subfamily protein | 0.0399 | 0.4182 | 1 |
| Loa Loa (eye worm) | replication factor A 73 kDa subunit | 0.0832 | 1 | 1 |
| Trypanosoma brucei | Replication factor A protein 1 | 0.0399 | 0.4182 | 0.5 |
| Plasmodium vivax | replication protein A1, large subunit, putative | 0.0399 | 0.4182 | 0.5 |
| Plasmodium falciparum | replication protein A1, large subunit | 0.0399 | 0.4182 | 0.5 |
| Schistosoma mansoni | replication factor A 1 rfa1 | 0.0832 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0122 | 0.0461 | 0.5 |
| Trichomonas vaginalis | replication factor A 1, rfa1, putative | 0.0832 | 1 | 1 |
| Entamoeba histolytica | replication factor A protein 1, putative | 0.0358 | 0.3631 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.0323 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.4581 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.2643 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) | 3.5481 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | 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) | 44.6684 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 75.6863 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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.
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: CHEMBL1894785
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.