Detailed information for compound 1338530
Basic information
Technical information
- TDR Targets ID: 1338530
- Name: 4-(4-fluorophenyl)-N-naphthalen-1-ylpiperazin e-1-carboxamide
- MW: 349.401 | Formula: C21H20FN3O
-
H donors: 1
H acceptors: 1
LogP: 4.05
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)Nc1cccc2c1cccc2
- InChi: 1S/C21H20FN3O/c22-17-8-10-18(11-9-17)24-12-14-25(15-13-24)21(26)23-20-7-3-5-16-4-1-2-6-19(16)20/h1-11H,12-15H2,(H,23,26)
- InChiKey: AJLRIIQUYOPLKR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-(4-fluorophenyl)-N-(1-naphthyl)piperazine-1-carboxamide
- 4-(4-fluorophenyl)-N-(1-naphthyl)-1-piperazinecarboxamide
- 4-(4-fluorophenyl)-N-naphthalen-1-yl-piperazine-1-carboxamide
- MLS000113171
- ZINC00311669
- Oprea1_566202
- ST070129
- SMR000109077
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | 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 | 3-oxoacyl-[acyl-carrier-protein] reductase | hydroxysteroid (17-beta) dehydrogenase 10 | 252 aa | 251 aa | 24.7 % |
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | manganese transport protein MntH | 0.0351 | 1 | 1 |
| Mycobacterium tuberculosis | Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) | 0.0217 | 0.5319 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0351 | 1 | 1 |
| Onchocerca volvulus | Protein Malvolio homolog | 0.0351 | 1 | 0.5 |
| Plasmodium vivax | metal transporter, putative | 0.0351 | 1 | 0.5 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0069 | 0.0163 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.4893 | 0.4809 |
| Echinococcus granulosus | geminin | 0.0205 | 0.4893 | 0.4809 |
| Loa Loa (eye worm) | hypothetical protein | 0.0351 | 1 | 1 |
| Toxoplasma gondii | divalent metal transporter, putative | 0.0351 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.4893 | 0.4809 |
| Echinococcus granulosus | divalent metal transporter DMT1B | 0.0351 | 1 | 1 |
| Mycobacterium ulcerans | divalent cation-transport integral membrane protein | 0.0134 | 0.2423 | 0.2298 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.4893 | 0.4809 |
| Schistosoma mansoni | divalent metal transporter DMT1B | 0.0351 | 1 | 1 |
| Mycobacterium ulcerans | divalent cation-transport integral membrane protein | 0.0134 | 0.2423 | 0.2298 |
| Schistosoma mansoni | divalent metal transporter DMT1B | 0.0351 | 1 | 1 |
| Plasmodium falciparum | transporter, putative | 0.0351 | 1 | 0.5 |
| Mycobacterium leprae | DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) | 0.0217 | 0.5319 | 1 |
| Echinococcus multilocularis | divalent metal transporter DMT1B | 0.0351 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.4716 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) | 1.5849 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (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 MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | 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: CHEMBL1482787
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.