Detailed information for compound 1386994
Basic information
Technical information
- Name: Unnamed compound
- MW: 456.452 | Formula: C20H23Cl2N3OS2
-
H donors: 0
H acceptors: 2
LogP: 6.07
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(CCN(c1nc2c(s1)cc(cc2)Cl)C(=O)/C=C/c1cccs1)CC.Cl
- InChi: 1S/C20H22ClN3OS2.ClH/c1-3-23(4-2)11-12-24(19(25)10-8-16-6-5-13-26-16)20-22-17-9-7-15(21)14-18(17)27-20;/h5-10,13-14H,3-4,11-12H2,1-2H3;1H/b10-8+;
- InChiKey: KSDGWWOOCRGDLP-VRTOBVRTSA-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 |
|---|---|---|---|
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.1278 | 1 | 0.5 |
| Toxoplasma gondii | PAN domain-containing protein | 0.1237 | 0.7558 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.1278 | 1 | 0.5 |
| Onchocerca volvulus | 0.1278 | 1 | 1 | |
| Toxoplasma gondii | PAN domain-containing protein | 0.1237 | 0.7558 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1278 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1278 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.5849 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.9811 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (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) | 10.4179 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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) | 125.8925 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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: CHEMBL1537566
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.