Detailed information for compound 1307292
Basic information
Technical information
- TDR Targets ID: 1307292
- Name: 4-methyl-N-[[(3-nitrobenzoyl)amino]carbamothi oyl]benzamide
- MW: 358.372 | Formula: C16H14N4O4S
-
H donors: 3
H acceptors: 4
LogP: 3.32
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc(cc1)C(=O)NC(=S)NNC(=O)c1cccc(c1)[N+](=O)[O-]
- InChi: 1S/C16H14N4O4S/c1-10-5-7-11(8-6-10)14(21)17-16(25)19-18-15(22)12-3-2-4-13(9-12)20(23)24/h2-9H,1H3,(H,18,22)(H2,17,19,21,25)
- InChiKey: ICDBHDROFOMQCO-UHFFFAOYSA-N
Network
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Synonyms
- 4-methyl-N-[[N'-[(3-nitrophenyl)-oxomethyl]hydrazino]-thioxomethyl]benzamide
- 4-methyl-N-[[(3-nitrobenzoyl)amino]thiocarbamoyl]benzamide
- 4-methyl-N-[[(3-nitrophenyl)carbonylamino]carbamothioyl]benzamide
- ZINC02064454
- 4-Methyl-N-[N'-(3-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
- AG-690/15432264
- BAS 02136358
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | corticotropin releasing hormone binding protein | No references | |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | corticotropin releasing hormone receptor 2 | No references | |
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | corticotropin releasing hormone receptor 2 | 438 aa | 383 aa | 26.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0369 | 1 | 0.5 |
| Toxoplasma gondii | NAC domain-containing protein | 0.0042 | 0.0033 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.007 | 0.007 |
| Echinococcus multilocularis | Transglutaminase | 0.0369 | 1 | 1 |
| Mycobacterium tuberculosis | Long conserved protein | 0.0369 | 1 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0369 | 1 | 0.5 |
| Trichomonas vaginalis | peptide N-glycanase, putative | 0.0369 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0369 | 1 | 0.5 |
| Mycobacterium ulcerans | transglutaminase family protein | 0.0369 | 1 | 0.5 |
| Onchocerca volvulus | 0.0369 | 1 | 0.5 | |
| Brugia malayi | beta-NAC-like protein | 0.0042 | 0.0033 | 0.0033 |
| Mycobacterium ulcerans | hypothetical protein | 0.0369 | 1 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0582 | 0.0582 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 0.0033 | 0.5 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0204 | 0.4979 | 0.4963 |
| Plasmodium vivax | basic transcription factor 3b, putative | 0.0042 | 0.0033 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.007 | 0.007 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0204 | 0.4979 | 0.4963 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.007 | 1 |
| Giardia lamblia | Transglutaminase/protease, putative | 0.0369 | 1 | 0.5 |
| Leishmania major | basic transcription factor 3a, putative | 0.0042 | 0.0033 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0582 | 0.0933 |
| Mycobacterium ulcerans | putative transglutaminase-like protein | 0.0369 | 1 | 0.5 |
| Schistosoma mansoni | transcription factor btf3 | 0.0042 | 0.0033 | 0.0033 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0245 | 0.6236 | 0.6236 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 0.0033 | 0.5 |
| Echinococcus granulosus | Transglutaminase | 0.0369 | 1 | 1 |
| Mycobacterium tuberculosis | Conserved protein | 0.0369 | 1 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.007 | 0.007 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0369 | 1 | 0.5 |
| Loa Loa (eye worm) | ICD-1 protein | 0.0042 | 0.0033 | 0.0052 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.007 | 0.0038 |
| Loa Loa (eye worm) | hypothetical protein | 0.0245 | 0.6236 | 1 |
| Plasmodium falciparum | basic transcription factor 3b, putative | 0.0042 | 0.0033 | 0.5 |
| Trypanosoma brucei | transcription factor BTF3, putative | 0.0042 | 0.0033 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.007 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0369 | 1 | 0.5 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0369 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.007 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.007 | 1 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0369 | 1 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.007 | 0.0038 |
| Schistosoma mansoni | hypothetical protein | 0.0369 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 1.691 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) | = 2.89 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) | 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) | 0.0029 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) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | = 4.4668 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3564 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | 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: CHEMBL1421625
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.