Detailed information for compound 1205221
Basic information
Technical information
- TDR Targets ID: 1205221
- Name: 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4- nitrophenyl)sulfanylpyrazole
- MW: 423.894 | Formula: C17H14ClN3O4S2
-
H donors: 0
H acceptors: 5
LogP: 4.79
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)S(=O)(=O)n1nc(c(c1C)Sc1ccc(cc1)[N+](=O)[O-])C
- InChi: 1S/C17H14ClN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3
- InChiKey: VCRYKKJSLYCBHY-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-pyrazole
- 1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-[(4-nitrophenyl)thio]pyrazole
- Oprea1_520763
- ZINC03074398
- MLS000697166
- SMR000237635
- Oprea1_099694
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.2816 | 0.3253 |
| Plasmodium vivax | plasmepsin IV, putative | 0.0056 | 0.2816 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.3195 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2 | 0.5 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.3195 | 0.3691 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.3195 | 1 |
| Toxoplasma gondii | aspartyl proteinase (eimepsin), putative | 0.0056 | 0.2816 | 0.8813 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 | |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.2 | 0.231 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.3195 | 0.3691 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2 | 0.2 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.3195 | 1 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.3195 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.3195 | 0.3195 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.3195 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.8656 | 1 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0164 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.3195 | 1 |
| Schistosoma mansoni | subfamily A1A unassigned peptidase (A01 family) | 0.0056 | 0.2816 | 0.2816 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.3195 | 0.5 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.8656 | 1 |
| Plasmodium falciparum | plasmepsin IV | 0.0056 | 0.2816 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.8656 | 1 |
| Echinococcus multilocularis | cathepsin d (lysosomal aspartyl protease) | 0.0056 | 0.2816 | 0.6826 |
| Plasmodium falciparum | plasmepsin II | 0.0056 | 0.2816 | 1 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.0056 | 0.2816 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.3195 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.3195 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2 | 0.5 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.3195 | 0.5 |
| Plasmodium falciparum | plasmepsin VI | 0.0056 | 0.2816 | 1 |
| Loa Loa (eye worm) | aspartic protease BmAsp-2 | 0.0056 | 0.2816 | 0.3253 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.3195 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.3195 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.3195 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2 | 0.5 |
| Echinococcus granulosus | cathepsin d lysosomal aspartyl protease | 0.0056 | 0.2816 | 0.6826 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.3195 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2 | 0.2 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.3195 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.3195 | 1 |
| Toxoplasma gondii | aspartyl protease ASP1 | 0.0056 | 0.2816 | 0.8813 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.3195 | 1 |
| Plasmodium falciparum | plasmepsin I | 0.0056 | 0.2816 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.3195 | 1 |
| Onchocerca volvulus | 0.0013 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 100 um | PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ] | ChEMBL. | No reference |
| IC50 (binding) | > 100 uM | PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963] | ChEMBL. | No reference |
| Potency (functional) | 5.0119 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) | 5.6234 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 11.5821 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | 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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | 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) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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) | 50.1187 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
|---|---|---|---|
| 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: CHEMBL1304016
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.