Detailed information for compound 1333925
Basic information
Technical information
- Name: Unnamed compound
- MW: 332.195 | Formula: C15H14BrN3O
-
H donors: 1
H acceptors: 3
LogP: 3.85
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CCCc1cc(O)n2c(n1)cc(n2)c1ccc(cc1)Br
- InChi: 1S/C15H14BrN3O/c1-2-3-12-8-15(20)19-14(17-12)9-13(18-19)10-4-6-11(16)7-5-10/h4-9,20H,2-3H2,1H3
- InChiKey: LBKNFLZNYJCMQK-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 | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Homo sapiens | Niemann-Pick disease, type C1 | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | ras-related protein Rab-5B | RAB9A, member RAS oncogene family | 201 aa | 165 aa | 30.9 % |
| 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 multilocularis | Niemann Pick C1 protein | 0.017 | 0.0853 | 0.0841 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Echinococcus granulosus | expressed conserved protein | 0.0112 | 0.0441 | 0.0429 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0064 | 0.0064 |
| Brugia malayi | Niemann-Pick C1 protein precursor | 0.0119 | 0.0492 | 0.048 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0121 | 0.0505 | 0.0505 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0043 | 0.0043 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1855 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.1855 | 0.1844 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.017 | 0.0853 | 0.0841 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0074 | 0.0062 |
| Loa Loa (eye worm) | hypothetical protein | 0.0119 | 0.0492 | 0.048 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0058 | 0.0064 | 0.0051 |
| Echinococcus granulosus | tumor protein p63 | 0.0408 | 0.2534 | 0.2525 |
| Loa Loa (eye worm) | hypothetical protein | 0.0062 | 0.0094 | 0.0081 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0043 | 0.003 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Onchocerca volvulus | 0.006 | 0.0074 | 0.0101 | |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.1176 | 0.6311 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.1669 | 0.1658 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1855 | 1 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0064 | 0.0064 |
| Echinococcus multilocularis | expressed conserved protein | 0.0112 | 0.0441 | 0.0429 |
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | 0.1465 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1855 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.1465 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.1669 | 0.1658 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0043 | 0.0043 |
| Schistosoma mansoni | patched 1 | 0.0051 | 0.0013 | 0.0013 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 0.2534 | 0.2525 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1855 | 1 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 0.1855 | 0.1844 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.1669 | 0.1658 |
| Loa Loa (eye worm) | camk/mapkapk/mapkapk protein kinase | 0.1465 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1855 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0043 | 0.003 |
| Entamoeba histolytica | Niemann-Pick C1 protein, putative | 0.0119 | 0.0492 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0043 | 0.003 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0043 | 0.003 |
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | 0.0979 | 0.6568 | 0.6564 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0043 | 0.0043 |
| Schistosoma mansoni | cellular tumor antigen P53 | 0.006 | 0.0074 | 0.0074 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.1855 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0205 | 0.1098 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.1098 | 0.5889 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | 0.1465 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0043 | 0.003 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0064 | 0.0051 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.1176 | 0.6311 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0119 | 0.0492 | 0.048 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0119 | 0.0492 | 0.048 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0043 | 0.003 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.1669 | 0.1658 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3981 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1 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) | 1.1689 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) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.5821 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | 21.3313 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | 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: CHEMBL1427423
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.