Detailed information for compound 1757644
Basic information
Technical information
- Name: Unnamed compound
- MW: 495.013 | Formula: C27H31ClN4O3
-
H donors: 1
H acceptors: 2
LogP: 3.55
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cccc(c1)c1ccc2c(c1)C1(N=C(N(C1=O)CC1CCN(CC1)C(=O)C)N)CC(O2)(C)C
- InChi: 1S/C27H31ClN4O3/c1-17(33)31-11-9-18(10-12-31)15-32-24(34)27(30-25(32)29)16-26(2,3)35-23-8-7-20(14-22(23)27)19-5-4-6-21(28)13-19/h4-8,13-14,18H,9-12,15-16H2,1-3H3,(H2,29,30)
- InChiKey: ZWVDHKMVDCTBOB-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 | cathepsin D | Starlite/ChEMBL | References |
| Homo sapiens | beta-site APP-cleaving enzyme 1 | 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 | plasmepsin VII | beta-site APP-cleaving enzyme 1 | 401 aa | 352 aa | 21.3 % |
| Plasmodium falciparum | plasmepsin X | cathepsin D | 412 aa | 339 aa | 28.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0956 | 0.1662 |
| Echinococcus granulosus | cathepsin d lysosomal aspartyl protease | 0.008 | 0 | 0.5 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.008 | 0 | 0.5 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0195 | 0.2526 | 0.2526 |
| Toxoplasma gondii | aspartyl protease ASP1 | 0.008 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin VI | 0.008 | 0 | 0.5 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0195 | 0.2526 | 0.2526 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0342 | 0.5755 | 0.5 |
| Plasmodium falciparum | plasmepsin I | 0.008 | 0 | 0.5 |
| Trypanosoma cruzi | ferric reductase transmembrane protein, putative | 0.0218 | 0.3042 | 0.5 |
| Leishmania major | ferric reductase, putative | 0.0218 | 0.3042 | 0.5 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0342 | 0.5755 | 0.5 |
| Trichomonas vaginalis | Clan AA, family A1, cathepsin D-like aspartic peptidase | 0.008 | 0 | 0.5 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0342 | 0.5755 | 1 |
| Plasmodium falciparum | plasmepsin IV | 0.008 | 0 | 0.5 |
| Toxoplasma gondii | aspartyl proteinase (eimepsin), putative | 0.008 | 0 | 0.5 |
| Trypanosoma cruzi | ferric reductase transmembrane protein, putative | 0.0218 | 0.3042 | 0.5 |
| Trypanosoma brucei | ferric reductase transmembrane protein, putative | 0.0218 | 0.3042 | 0.5 |
| Echinococcus multilocularis | cathepsin d (lysosomal aspartyl protease) | 0.008 | 0 | 0.5 |
| Plasmodium vivax | plasmepsin IV, putative | 0.008 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin II | 0.008 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 75 nM | Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay | ChEMBL. | 23537249 |
| IC50 (binding) | = 21 nM | Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay | ChEMBL. | 23537249 |
| IC50 (binding) | = 22 nM | Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay | ChEMBL. | 23537249 |
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: CHEMBL2349486
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.