Detailed information for compound 988207
Basic information
Technical information
- TDR Targets ID: 988207
- Name: 1-(2-chlorophenyl)-3-pyridin-2-ylthiourea
- MW: 263.746 | Formula: C12H10ClN3S
-
H donors: 2
H acceptors: 1
LogP: 2.98
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: S=C(Nc1ccccc1Cl)Nc1ccccn1
- InChi: 1S/C12H10ClN3S/c13-9-5-1-2-6-10(9)15-12(17)16-11-7-3-4-8-14-11/h1-8H,(H2,14,15,16,17)
- InChiKey: ZRDDWFAJQXEXAI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-(2-chlorophenyl)-3-(2-pyridyl)thiourea
- 1-(2-chlorophenyl)-3-pyridin-2-yl-thiourea
- STK164730
- ZINC00612530
- MLS000665964
- NCI60_034026
- N-(2-Chlorophenyl)-N'-(2-pyridinyl)thiourea
- NSC695051
- AIDS-152155
- AIDS152155
- N-(2-chlorophenyl)-N'-2-pyridinylthiourea
- SMR000294655
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | macrophage migration inhibitory factor (glycosylation-inhibiting factor) | Starlite/ChEMBL | References |
| Schistosoma mansoni | Thioredoxin glutathione reductase | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 |
|---|---|---|---|---|
| Trypanosoma brucei | trypanothione reductase | 0.0046 | 0.1262 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.2954 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1139 | 0.1139 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2954 | 0.4352 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 0.5115 | 1 |
| Loa Loa (eye worm) | macrophage migration inhibitory factor | 0.0205 | 1 | 1 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0046 | 0.1262 | 0.1262 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0046 | 0.1295 | 0.4384 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.2954 | 1 |
| Loa Loa (eye worm) | macrophage migration inhibitory factor 2 | 0.0087 | 0.3551 | 0.3551 |
| Onchocerca volvulus | 0.0182 | 0.8776 | 0.5 | |
| Plasmodium falciparum | thioredoxin reductase | 0.0046 | 0.1262 | 0.1262 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0 | 0.5 |
| Brugia malayi | glutathione reductase | 0.0046 | 0.1262 | 0.1262 |
| Plasmodium falciparum | glutathione reductase | 0.0046 | 0.1262 | 0.1262 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.2954 | 0.2954 |
| Brugia malayi | hypothetical protein | 0.0182 | 0.8776 | 0.8776 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.2954 | 0.2954 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1139 | 0.1139 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0046 | 0.1262 | 1 |
| Leishmania major | trypanothione reductase | 0.0046 | 0.1262 | 0.1262 |
| Leishmania major | macrophage migration inhibitory factor-like protein | 0.0205 | 1 | 1 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0046 | 0.1262 | 0.1262 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0116 | 0.5115 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.1139 | 0.3855 |
| Mycobacterium tuberculosis | Probable reductase | 0.0104 | 0.4476 | 0.8751 |
| Trichomonas vaginalis | macrophage migration inhibitory factor, mif, putative | 0.0205 | 1 | 1 |
| Plasmodium falciparum | macrophage migration inhibitory factor | 0.0205 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.2954 | 0.2954 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.0104 | 0.4476 | 0.8751 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.2954 | 0.2954 |
| Leishmania major | macrophage migration inhibitory factor-like protein | 0.0205 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1139 | 0.1139 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2954 | 0.4352 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2954 | 0.4352 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.0104 | 0.4476 | 0.8751 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0046 | 0.1262 | 0.2467 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0046 | 0.1295 | 0.4384 |
| Toxoplasma gondii | macrophage migration inhibitory factor, putative | 0.0205 | 1 | 1 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.0104 | 0.4476 | 0.8751 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2954 | 0.4352 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.0104 | 0.4476 | 0.8751 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.1139 | 0.1139 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.1139 | 0.3855 |
| Brugia malayi | Thioredoxin reductase | 0.0046 | 0.1262 | 0.1262 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.8776 | 0.8776 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.2954 | 0.2954 |
| Loa Loa (eye worm) | macrophage migration inhibitory factor 2 | 0.0087 | 0.3551 | 0.3551 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2954 | 0.4352 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0116 | 0.5115 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.2954 | 0.2954 |
| Toxoplasma gondii | thioredoxin reductase | 0.0046 | 0.1262 | 0.1262 |
| Plasmodium vivax | macrophage migration inhibitory factor, putative | 0.0205 | 1 | 1 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0116 | 0.5115 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1139 | 0.1139 |
| Loa Loa (eye worm) | glutathione reductase | 0.0046 | 0.1262 | 0.1262 |
| Plasmodium vivax | glutathione reductase, putative | 0.0046 | 0.1262 | 0.1262 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.1139 | 0.1678 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.0104 | 0.4476 | 0.8751 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0205 | 1 | 1 |
| Giardia lamblia | Macrophage migration inhibitory factor | 0.0205 | 1 | 1 |
| Entamoeba histolytica | macrophage migration inhibitory factor-like protein | 0.0205 | 1 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.1139 | 0.1678 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -4.492 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.373 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.317 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.302 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.257 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4.093 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (binding) | = 1.01 uM | Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent | ChEMBL. | 20639113 |
| IC50 (binding) | = 1.04 uM | Inhibition of human MIF tautomerase activity | ChEMBL. | 20639113 |
| Potency (functional) | 0.0251 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.636 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) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5878 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1253185
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.