Detailed information for compound 1856313
Basic information
Technical information
- TDR Targets ID: 1856313
- Name: methyl (2Z)-2-[2-[2-[(4-chlorophenyl)methylid ene]hydrazinyl]-4-oxo-1,3-thiazol-5-ylidene]a cetate
- MW: 323.755 | Formula: C13H10ClN3O3S
-
H donors: 1
H acceptors: 2
LogP: 2.54
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)/C=C/1\SC(=NC1=O)N/N=C/c1ccc(cc1)Cl
- InChi: 1S/C13H10ClN3O3S/c1-20-11(18)6-10-12(19)16-13(21-10)17-15-7-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,17,19)/b10-6-,15-7+
- InChiKey: XFVSULLQABBGSH-GLAPMDOXSA-N
Network
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Synonyms
- methyl (2Z)-2-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
- methyl (2Z)-2-[2-[N'-[(4-chlorophenyl)methylene]hydrazino]-4-oxo-thiazol-5-ylidene]acetate
- methyl (2Z)-2-[2-[(N'E)-N'-[(4-chlorophenyl)methylene]hydrazino]-4-oxo-thiazol-5-ylidene]acetate
- (2Z)-2-[2-[N'-[(4-chlorophenyl)methylene]hydrazino]-4-oxo-5-thiazolylidene]acetic acid methyl ester
- (2Z)-2-[2-[(N'E)-N'-[(4-chlorophenyl)methylene]hydrazino]-4-oxo-5-thiazolylidene]acetic acid methyl ester
- (2Z)-2-[2-[N'-(4-chlorobenzylidene)hydrazino]-4-keto-thiazol-5-ylidene]acetic acid methyl ester
- (2Z)-2-[2-[(N'E)-N'-(4-chlorobenzylidene)hydrazino]-4-keto-thiazol-5-ylidene]acetic acid methyl ester
- methyl (2Z)-2-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-ylidene]ethanoate
- methyl (2Z)-2-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-ylidene]ethanoate
- STK044177
- MLS000767517
- SMR000429847
- [2-{N'-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-hydrazino}-4-oxo-4H-thiazol-(5Z)-ylidene]-acetic acid methyl ester
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Photinus pyralis | Luciferin 4-monooxygenase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.297 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.2101 | 0.7073 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.297 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.297 | 1 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0029 | 0.297 | 1 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0029 | 0.297 | 0.297 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.228 | 0.7678 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0557 | 0.0557 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.297 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 0.228 | 0.228 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.228 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 0.228 | 0.228 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.2101 | 0.9213 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.228 | 0.228 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.2101 | 0.2101 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.297 | 0.297 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0029 | 0.297 | 0.297 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0029 | 0.297 | 0.297 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.2101 | 0.9213 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 0.228 | 0.228 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0012 | 0.0557 | 0.2443 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.2101 | 0.7073 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.2101 | 0.7073 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.2101 | 0.2101 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 0.228 | 0.228 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.228 | 0.228 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.002 | 0.1736 | 0.5844 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0557 | 0.2443 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.2101 | 0.2101 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.228 | 1 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0012 | 0.0557 | 0.2443 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0029 | 0.297 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.2101 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.297 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.297 | 0.297 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.228 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0029 | 0.297 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.228 | 1 |
| Plasmodium vivax | acyl-CoA synthetase, putative | 0.0021 | 0.1907 | 0.9078 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0021 | 0.1907 | 0.6421 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.2101 | 0.9213 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 0.228 | 0.228 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.228 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.297 | 0.297 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.228 | 1 |
| Onchocerca volvulus | 0.0029 | 0.297 | 1 | |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0489 | 0.0489 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.228 | 0.228 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.002 | 0.1736 | 0.5844 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.2101 | 0.9213 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.1907 | 0.1907 |
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0021 | 0.1907 | 0.5 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.297 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.2101 | 1 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0029 | 0.297 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.2101 | 0.7073 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0029 | 0.297 | 1 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0557 | 0.1875 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0489 | 0.2144 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0029 | 0.297 | 1 |
| Plasmodium vivax | ATP-dependent DNA helicase Q1, putative | 0.0012 | 0.0489 | 0.2327 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 0.228 | 0.228 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.228 | 0.228 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0021 | 0.1907 | 0.8364 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.002 | 0.1736 | 0.5844 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0029 | 0.297 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.228 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0557 | 0.0557 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 0.228 | 0.228 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.2101 | 0.5 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.228 | 0.7678 |
| Entamoeba histolytica | acyl-coA synthetase, putative | 0.0029 | 0.297 | 1 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0029 | 0.297 | 1 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.228 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0557 | 0.2651 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.1907 | 0.1907 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.002 | 0.1736 | 0.5844 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0012 | 0.0489 | 0.1646 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.228 | 0.228 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.2101 | 0.9213 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0029 | 0.297 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0557 | 0.0557 |
| Mycobacterium tuberculosis | Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) | 0.0021 | 0.1907 | 0.6421 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.2101 | 0.2101 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.228 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.2101 | 0.9213 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.2101 | 0.9213 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.1907 | 0.1907 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.228 | 0.228 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0029 | 0.297 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.1907 | 0.1907 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.228 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.1907 | 0.1907 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0029 | 0.297 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.2101 | 0.2101 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.228 | 0.228 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.2101 | 0.2101 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 41.536 um | PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] | ChEMBL. | No reference |
| Potency (functional) | 0.0035 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 1.4125 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.691 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 14.7157 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) | 29.0929 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) | 29.0929 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) | 29.9349 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 63.0957 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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 |
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: CHEMBL3192141
Bibliographic References
No literature references available for this target.
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