Detailed information for compound 1858745
Basic information
Technical information
- TDR Targets ID: 1858745
- Name: N-[[(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but -3-en-2-ylidene]amino]pyridine-4-carboxamide
- MW: 311.421 | Formula: C19H25N3O
-
H donors: 1
H acceptors: 2
LogP: 3.29
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: C/C(=N/NC(=O)c1ccncc1)/C=C/C1=C(C)CCCC1(C)C
- InChi: 1S/C19H25N3O/c1-14-6-5-11-19(3,4)17(14)8-7-15(2)21-22-18(23)16-9-12-20-13-10-16/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23)/b8-7+,21-15-
- InChiKey: DVRXMZOCRXBBNX-ZNOVWMRNSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[[(E)-1-methyl-3-(2,6,6-trimethyl-1-cyclohexenyl)prop-2-enylidene]amino]pyridine-4-carboxamide
- N-[[(E)-1-methyl-3-(2,6,6-trimethyl-1-cyclohexenyl)prop-2-enylidene]amino]-4-pyridinecarboxamide
- N-[[(E)-1-methyl-3-(2,6,6-trimethyl-1-cyclohexenyl)prop-2-enylidene]amino]isonicotinamide
- BAS 00221003
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | 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
| 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 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3341 | 0.3341 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3341 | 1 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3341 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3341 | 0.3341 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.3176 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.3176 | 0.3176 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3341 | 0.3341 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3341 | 0.3341 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.5 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.3176 | 0.3176 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3341 | 1 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.3176 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3341 | 0.3341 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3341 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.3176 | 0.3176 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3341 | 0.3341 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3341 | 0.3341 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3341 | 1 |
| Echinococcus multilocularis | geminin | 0.0205 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3341 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 66.6 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159] | ChEMBL. | No reference |
| IC50 (functional) | > 66.6 uM | PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159] | ChEMBL. | No reference |
| Potency (functional) | 0.5623 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.1582 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) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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) | 13.1154 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) | = 15.8489 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 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) | 18.526 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) | 112.2018 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| 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: CHEMBL3195277
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.