Detailed information for compound 1323163

Basic information

Technical information
  • TDR Targets ID: 1323163
  • Name: (5Z)-2-amino-5-[[3-(3-methyl-4-propan-2-yloxy phenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3 -thiazol-4-one
  • MW: 418.511 | Formula: C23H22N4O2S
  • H donors: 1 H acceptors: 2 LogP: 4.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccc(cc1C)c1nn(cc1/C=C/1\SC(=NC1=O)N)c1ccccc1)C
  • InChi: 1S/C23H22N4O2S/c1-14(2)29-19-10-9-16(11-15(19)3)21-17(12-20-22(28)25-23(24)30-20)13-27(26-21)18-7-5-4-6-8-18/h4-14H,1-3H3,(H2,24,25,28)/b20-12-
  • InChiKey: BITNRXKPTDBRDQ-NDENLUEZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
  • (5Z)-2-amino-5-[[3-(4-isopropoxy-3-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylene]thiazol-4-one
  • 2-amino-5-[[3-(4-isopropoxy-3-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylene]thiazol-4-one
  • 2-amino-5-[[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-4-pyrazolyl]methylene]-4-thiazolone
  • (5Z)-2-amino-5-[[3-(4-isopropoxy-3-methylphenyl)-1-phenyl-4-pyrazolyl]methylene]-4-thiazolone
  • 2-amino-5-[[3-(3-methyl-4-propan-2-yloxy-phenyl)-1-phenyl-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
  • (5Z)-2-amino-5-[[3-(3-methyl-4-propan-2-yloxy-phenyl)-1-phenyl-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
  • MLS000588411
  • SMR000212182
  • ZINC01470316
  • ST5042501
  • 2-Imino-5-[1-[3-(4-isopropoxy-3-methyl-phenyl)-1-phenyl-1H-pyrazol-4-yl]-meth-(Z)-ylidene]-thiazolidin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.1671 0.5887 0.5
Brugia malayi putative neuropeptide receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) G-protein coupled receptor 0.0051 0.0073 0.0799
Brugia malayi Dopamine receptor protein 2 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi AKH receptor 0.0051 0.0073 0.0799
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0051 0.0073 0.0799
Onchocerca volvulus 0.0058 0.01 1
Brugia malayi hypothetical protein 0.0286 0.0915 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi neuropeptide F receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0051 0.0073 0.0799
Brugia malayi Tachykinin-like peptides receptor 99D 0.0051 0.0073 0.0799
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0915 0.0849
Brugia malayi G protein-coupled receptor F59B2.13 0.0051 0.0073 0.0799
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0051 0.0073 0.0799
Brugia malayi sulfakinin receptor protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Schistosoma mansoni hypothetical protein 0.0205 0.0625 0.1966
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.1671 0.5887 0.5
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.1671 0.5887 0.5
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) melatonin receptor type 1A 0.0051 0.0073 0.0799
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi Melatonin receptor type 1A 0.0051 0.0073 0.0799
Brugia malayi larval opioid receptor 0.0051 0.0073 0.0799
Schistosoma mansoni hypothetical protein 0.0058 0.01 0.0095
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2881 0.2829
Loa Loa (eye worm) TYRA-2 protein 0.0051 0.0073 0.0799
Brugia malayi G protein-coupled receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) G-protein coupled receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0051 0.0073 0.0799
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2881 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Echinococcus multilocularis geminin 0.0205 0.0625 0.0556
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Schistosoma mansoni hypothetical protein 0.0205 0.0625 0.1966
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi RE15519p 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0286 0.0915 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.01 0.109
Brugia malayi putative neuropeptide receptor NPR1 0.0051 0.0073 0.0799
Echinococcus granulosus geminin 0.0205 0.0625 0.0556
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Brugia malayi neuropeptide F receptor 0.0051 0.0073 0.0799
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.1671 0.5887 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi MH2 domain containing protein 0.0144 0.0408 0.4458
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.1671 0.5887 0.5
Brugia malayi G-protein coupled receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0408 0.4458
Schistosoma mansoni survival motor neuron protein 0.0058 0.01 0.0095
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.1671 0.5887 1
Brugia malayi Dopamine receptor 0.0051 0.0073 0.0799
Brugia malayi Serotonin receptor 0.0051 0.0073 0.0799
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.2817 1 1
Brugia malayi Serotonin receptor 0.0051 0.0073 0.0799
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0051 0.0073 0.0799
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.1671 0.5887 0.5
Loa Loa (eye worm) neuropeptide F receptor 0.0051 0.0073 0.0799
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799
Brugia malayi Dopamine receptor protein 1 0.0051 0.0073 0.0799
Brugia malayi ORL1-like opioid receptor 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2881 0.2829
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0915 0.0849
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0051 0.0073 0.0799
Brugia malayi GnHR receptor homolog 0.0051 0.0073 0.0799
Loa Loa (eye worm) neuropeptide F receptor 0.0051 0.0073 0.0799
Brugia malayi G-protein coupled receptor 0.0051 0.0073 0.0799
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) hypothetical protein 0.0051 0.0073 0.0799
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0408 0.4458
Brugia malayi hypothetical protein 0.0051 0.0073 0.0799

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 4.1095 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) 6.3096 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) 6.3096 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) 9.2 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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) = 22.3872 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) 29.0929 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) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

External resources for this compound

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.