Detailed information for compound 1487661
Basic information
Technical information
- Name: Unnamed compound
- MW: 377.44 | Formula: C21H23N5O2
-
H donors: 2
H acceptors: 4
LogP: 3.63
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccc(c(c1)C)C)Cn1cnc(n1)C(=O)Nc1ccc(c(c1)C)C
- InChi: 1S/C21H23N5O2/c1-13-5-7-17(9-15(13)3)23-19(27)11-26-12-22-20(25-26)21(28)24-18-8-6-14(2)16(4)10-18/h5-10,12H,11H2,1-4H3,(H,23,27)(H,24,28)
- InChiKey: HQTXTTZAWVPSFF-UHFFFAOYSA-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 | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | neuroendocrine convertase 2 | 0.1139 | 0.5135 | 0.5135 |
| Echinococcus multilocularis | neuroendocrine convertase 2 | 0.1139 | 0.5135 | 0.6877 |
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | 0.0979 | 0.3979 | 0.5329 |
| Schistosoma mansoni | furin-1 (S08 family) | 0.0789 | 0.2603 | 0.2603 |
| Loa Loa (eye worm) | hypothetical protein | 0.1813 | 1 | 1 |
| Schistosoma mansoni | subfamily S8B unassigned peptidase (S08 family) | 0.1813 | 1 | 1 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.1102 | 0.4865 | 1 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.1102 | 0.4865 | 1 |
| Echinococcus multilocularis | proprotein convertase subtilisin:kexin type 5 | 0.1102 | 0.4865 | 0.6515 |
| Echinococcus granulosus | proprotein convertase subtilisin:kexin type 5 | 0.1102 | 0.4865 | 0.4865 |
| Echinococcus multilocularis | 0.1462 | 0.7468 | 1 | |
| Echinococcus granulosus | furin | 0.1813 | 1 | 1 |
| Giardia lamblia | High cysteine membrane protein Group 2 | 0.0674 | 0.1773 | 0.5 |
| Brugia malayi | celfurPC protein | 0.1462 | 0.7468 | 0.4795 |
| Loa Loa (eye worm) | hypothetical protein | 0.0711 | 0.2043 | 0.2043 |
| Loa Loa (eye worm) | endoprotease bli-4 | 0.1813 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3162 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.5131 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) | 18.3489 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | 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: CHEMBL1700839
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.