Detailed information for compound 1442331
Basic information
Technical information
- TDR Targets ID: 1442331
- Name: STK137696
- MW: 386.491 | Formula: C18H18N4O2S2
-
H donors: 4
H acceptors: 2
LogP: 3.93
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(=O)NC(=S)Nc1ccc(cc1)NC(=S)NC(=O)c1ccccc1
- InChi: 1S/C18H18N4O2S2/c1-2-15(23)21-17(25)19-13-8-10-14(11-9-13)20-18(26)22-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,19,21,23,25)(H2,20,22,24,26)
- InChiKey: RLWFMLFVYYAAOA-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- ZINC01141672
- MLS000675692
- N-{[(4-{[(propionylamino)carbonothioyl]amino}phenyl)amino]carbonothioyl}benzamide
- SMR000292075
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 |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Streptococcus pyogenes serotype M1 | Streptokinase A | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0053 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.0053 | 0.0053 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0216 | 1 |
| Plasmodium falciparum | basic transcription factor 3b, putative | 0.0042 | 0.0151 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0216 | 1 |
| Echinococcus multilocularis | transcription factor btf3 | 0.0042 | 0.0151 | 0.6975 |
| Onchocerca volvulus | 0.2005 | 1 | 1 | |
| Toxoplasma gondii | NAC domain-containing protein | 0.0042 | 0.0151 | 1 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 0.0151 | 0.0098 |
| Onchocerca volvulus | 0.2005 | 1 | 1 | |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0053 | 0.2441 |
| Trypanosoma cruzi | phospholipase A1, putative | 0.2005 | 1 | 1 |
| Brugia malayi | beta-NAC-like protein | 0.0042 | 0.0151 | 0.0151 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0216 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0042 | 0.0151 | 1 |
| Trypanosoma brucei | transcription factor BTF3, putative | 0.0042 | 0.0151 | 0.0098 |
| Leishmania major | phospholipase A1, putative | 0.2005 | 1 | 1 |
| Schistosoma mansoni | transcription factor btf3 | 0.0042 | 0.0151 | 0.6975 |
| Trypanosoma brucei | phospholipase A1, putative | 0.2005 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 0.0151 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.0053 | 0.5 |
| Trypanosoma cruzi | phospholipase A1, putative | 0.2005 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0053 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.0053 | 0.2441 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0216 | 0.0216 |
| Onchocerca volvulus | 0.2005 | 1 | 1 | |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0053 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 0.0151 | 1 |
| Loa Loa (eye worm) | ICD-1 protein | 0.0042 | 0.0151 | 0.0151 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0053 | 0.0053 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0053 | 0.2441 |
| Trypanosoma cruzi | phospholipase A2-like protein, putative | 0.092 | 0.4553 | 0.4524 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0053 | 0.5 |
| Trypanosoma cruzi | phospholipase A2-like protein, putative | 0.092 | 0.4553 | 0.4524 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0216 | 1 |
| Loa Loa (eye worm) | platelet-activating factor acetylhydrolase | 0.2005 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 0.0151 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0216 | 1 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 0.0151 | 0.0098 |
| Leishmania major | basic transcription factor 3a, putative | 0.0042 | 0.0151 | 0.0098 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.0053 | 0.2441 |
| Plasmodium vivax | basic transcription factor 3b, putative | 0.0042 | 0.0151 | 1 |
| Echinococcus granulosus | transcription factor btf3 | 0.0042 | 0.0151 | 0.6975 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0216 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0216 | 0.0216 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0216 | 1 |
| Entamoeba histolytica | transcription factor BTF3, putative | 0.0042 | 0.0151 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 0.805 um | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] | ChEMBL. | No reference |
| EC50 (functional) | > 79.37 um | PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 631, 731, 1032, 1300 ] | ChEMBL. | No reference |
| EC50 (functional) | > 79.37 um | PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] | ChEMBL. | No reference |
| EC50 (functional) | > 79.37 um | PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] | ChEMBL. | No reference |
| EC50 (functional) | > 150 um | PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.0119 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) | 7.9433 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | = 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 |
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: CHEMBL1595850
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.