Detailed information for compound 1388558
Basic information
Technical information
- TDR Targets ID: 1388558
- Name: MLS000834801
- MW: 350.414 | Formula: C20H22N4O2
-
H donors: 2
H acceptors: 2
LogP: 4.2
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCc1c(cnn1c1ccccc1)C(=O)NNc1ccccc1OC
- InChi: 1S/C20H22N4O2/c1-3-9-18-16(14-21-24(18)15-10-5-4-6-11-15)20(25)23-22-17-12-7-8-13-19(17)26-2/h4-8,10-14,22H,3,9H2,1-2H3,(H,23,25)
- InChiKey: IOVHDDDXWBJQSG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N'-(2-methoxyphenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carbohydrazide
- SMR000458419
- ZINC01032891
- HTS 05545
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| 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 |
|---|---|---|---|---|
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6668 | 0.6668 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.6668 | 0.6668 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.7827 | 0.7827 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.7827 | 0.5 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7582 | 0.9686 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.7827 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.7827 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.7827 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7582 | 0.9686 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7582 | 0.9686 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.7827 | 0.7827 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4073 | 0.5203 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.7827 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7582 | 0.9686 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.6668 | 0.6668 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.7827 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.4073 | 0.5203 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.7827 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.7827 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.7827 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4073 | 0.4073 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.7827 | 0.7827 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6668 | 0.6668 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6668 | 0.6668 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.6668 | 0.6668 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.7827 | 0.5 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.7827 | 0.7827 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.7827 | 0.5 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.6668 | 0.8518 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.7827 | 0.5 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.7827 | 0.7827 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.7827 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.6668 | 0.6668 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.6668 | 0.8518 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1995 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 0.8913 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) | = 7.9433 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) | 7.9433 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.285 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) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] | 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) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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: CHEMBL1528501
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.