Detailed information for compound 1414344
Basic information
Technical information
- TDR Targets ID: 1414344
- Name: 4-chloro-N-[2-methoxy-5-(pyridin-2-ylmethylsu lfamoyl)phenyl]benzamide
- MW: 431.893 | Formula: C20H18ClN3O4S
-
H donors: 2
H acceptors: 4
LogP: 2.78
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1NC(=O)c1ccc(cc1)Cl)S(=O)(=O)NCc1ccccn1
- InChi: 1S/C20H18ClN3O4S/c1-28-19-10-9-17(29(26,27)23-13-16-4-2-3-11-22-16)12-18(19)24-20(25)14-5-7-15(21)8-6-14/h2-12,23H,13H2,1H3,(H,24,25)
- InChiKey: LHFYAOQDRCXPCF-UHFFFAOYSA-N
Network
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Synonyms
- 4-chloro-N-[2-methoxy-5-(2-pyridylmethylsulfamoyl)phenyl]benzamide
- ASN 12638106
- 4-Chloro-N-{2-methoxy-5-[(pyridin-2-ylmethyl)-sulfamoyl]-phenyl}-benzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | lysine (K)-specific demethylase 4A | 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 |
|---|---|---|---|---|---|
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | neuroendocrine convertase 1 precursor | 0.0626 | 0.6044 | 0.5975 |
| Giardia lamblia | High cysteine membrane protein Group 2 | 0.037 | 0.3311 | 1 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0235 | 0.1869 | 0.1032 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0235 | 0.1869 | 0.1032 |
| Echinococcus granulosus | geminin | 0.0205 | 0.1541 | 0.1393 |
| Echinococcus granulosus | Furin 1 | 0.0235 | 0.1869 | 0.1726 |
| Schistosoma mansoni | furin-1 (S08 family) | 0.0433 | 0.3985 | 0.388 |
| Loa Loa (eye worm) | proprotein convertase 2 | 0.0235 | 0.1869 | 0.1869 |
| Schistosoma mansoni | hypothetical protein | 0.0193 | 0.1414 | 0.1264 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0606 | 0.5825 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.0172 | 0.0172 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.0172 | 0.0172 |
| Echinococcus granulosus | neuroendocrine convertase 2 | 0.0626 | 0.6044 | 0.5975 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.1541 | 0.1393 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.1541 | 0.1762 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0092 | 0.0334 | 0.0164 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0235 | 0.1869 | 0.1032 |
| Echinococcus granulosus | Transcription factor JmjC domain containing protein | 0.0115 | 0.0587 | 0.0422 |
| Echinococcus granulosus | proprotein convertase subtilisin:kexin type 5 | 0.0606 | 0.5825 | 0.5751 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.1305 | 0.1305 |
| Echinococcus multilocularis | neuroendocrine convertase 2 | 0.0626 | 0.6044 | 0.7559 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.1541 | 0.1393 |
| Schistosoma mansoni | subfamily S8B unassigned peptidase (S08 family) | 0.0996 | 1 | 1 |
| Echinococcus multilocularis | Transcription factor, JmjC domain containing protein | 0.0115 | 0.0587 | 0.0534 |
| Echinococcus granulosus | furin | 0.0996 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 0.353 | 0.353 |
| Echinococcus multilocularis | 0.0804 | 0.7941 | 1 | |
| Brugia malayi | celfurPC protein | 0.0804 | 0.7941 | 0.7905 |
| Loa Loa (eye worm) | endoprotease bli-4 | 0.0996 | 1 | 1 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0235 | 0.1869 | 0.1032 |
| Brugia malayi | jmjC domain containing protein | 0.0115 | 0.0587 | 0.0422 |
| Schistosoma mansoni | subfamily S8B non-peptidase homologue (S08 family) | 0.0235 | 0.1869 | 0.1726 |
| Brugia malayi | proprotein convertase 2 | 0.0626 | 0.6044 | 0.5975 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0073 | 0.0132 | 0.0132 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0235 | 0.1869 | 0.1032 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0235 | 0.1869 | 0.1032 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.0172 | 0.0172 |
| Brugia malayi | hypothetical protein | 0.0182 | 0.1305 | 0.1152 |
| Onchocerca volvulus | 0.0182 | 0.1305 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0996 | 1 | 1 |
| Echinococcus multilocularis | Furin 1 | 0.0235 | 0.1869 | 0.2184 |
| Echinococcus multilocularis | proprotein convertase subtilisin:kexin type 5 | 0.0606 | 0.5825 | 0.7276 |
| Trichomonas vaginalis | Clan SB, family S8, subtilisin-like serine peptidase | 0.0606 | 0.5825 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3162 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.5481 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) | 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) | 8.1995 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) | 8.9125 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3564 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) | 29.081 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) | 29.0929 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1552831
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.