Detailed information for compound 1247435
Basic information
Technical information
- Name: Unnamed compound
- MW: 466.553 | Formula: C24H26N4O4S
-
H donors: 2
H acceptors: 5
LogP: 2.98
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(=O)Nc1ccc(cc1)C(=O)CSc1nnc(n1CC1CCCO1)c1ccc(cc1)O
- InChi: 1S/C24H26N4O4S/c1-2-22(31)25-18-9-5-16(6-10-18)21(30)15-33-24-27-26-23(17-7-11-19(29)12-8-17)28(24)14-20-4-3-13-32-20/h5-12,20,29H,2-4,13-15H2,1H3,(H,25,31)
- InChiKey: KFUBYNQHTCRETD-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 | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | 3-phosphoinositide-dependent protein kinase 1 | 0.0057 | 0.5042 | 0.6964 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.2951 | 0.4076 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0057 | 0.5042 | 0.6394 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0535 | 0.0739 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0036 | 0.1797 | 0.0923 |
| Brugia malayi | phosphoinositide-dependent protein kinase I | 0.0057 | 0.5042 | 0.4514 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.4721 | 0.6521 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.4721 | 0.6521 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0057 | 0.5042 | 0.5 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0535 | 0.0739 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0057 | 0.5042 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9228 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.4721 | 0.5013 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.724 | 1 |
| Loa Loa (eye worm) | AGC/PDK1 protein kinase | 0.0057 | 0.5042 | 0.5368 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3391 | 0.3541 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.724 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.4721 | 0.4159 |
| Schistosoma mansoni | hypothetical protein | 0.0036 | 0.1797 | 0.2279 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.1797 | 0.1777 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.4721 | 0.5987 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0535 | 0.0679 |
| Entamoeba histolytica | protein kinase, putative | 0.0057 | 0.5042 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.3818 | 0.4014 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7886 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0052 | 0.4263 | 0.3652 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3378 | 0.2673 |
| Loa Loa (eye worm) | AGC/PDK1 protein kinase | 0.0057 | 0.5042 | 0.5368 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4263 | 0.4506 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.4721 | 0.5987 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0052 | 0.4263 | 0.3652 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.4721 | 0.6521 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0191 | 0.0242 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0057 | 0.5042 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.4721 | 0.6521 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.2951 | 0.4076 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0052 | 0.4263 | 0.4506 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4163 | 0.4395 |
| Brugia malayi | Protein kinase domain containing protein | 0.0057 | 0.5042 | 0.4514 |
| Echinococcus multilocularis | 3 phosphoinositide dependent protein kinase 1 | 0.0057 | 0.5042 | 0.6964 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.4721 | 0.5987 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.2589 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 2.0588 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) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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) | 44.6684 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) | 44.6684 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 112.2018 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
| 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: CHEMBL1319887
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.