Detailed information for compound 1268126
Basic information
Technical information
- TDR Targets ID: 1268126
- Name: 2,2-dichloro-1-methyl-N-(phenylmethyl-propan- 2-ylcarbamothioyl)cyclopropane-1-carboxamide
- MW: 359.314 | Formula: C16H20Cl2N2OS
-
H donors: 1
H acceptors: 1
LogP: 3.85
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CC(N(C(=S)NC(=O)C1(C)CC1(Cl)Cl)Cc1ccccc1)C
- InChi: 1S/C16H20Cl2N2OS/c1-11(2)20(9-12-7-5-4-6-8-12)14(22)19-13(21)15(3)10-16(15,17)18/h4-8,11H,9-10H2,1-3H3,(H,19,21,22)
- InChiKey: VUCVUPDIZISQBT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2,2-dichloro-N-(isopropyl-(phenylmethyl)carbamothioyl)-1-methyl-cyclopropane-1-carboxamide
- 2,2-dichloro-N-[(isopropyl-(phenylmethyl)amino)-thioxomethyl]-1-methyl-1-cyclopropanecarboxamide
- N-(benzyl-isopropyl-thiocarbamoyl)-2,2-dichloro-1-methyl-cyclopropane-1-carboxamide
- 2,2-dichloro-1-methyl-N-(phenylmethyl-propan-2-yl-carbamothioyl)cyclopropane-1-carboxamide
- MLS001033113
- SMR000385533
- T0514-7172
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lysine (K)-specific demethylase 4E | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | transcription factor SMAD2 | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Brugia malayi | MH2 domain containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | MH2 domain-containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0268 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0268 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0268 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0268 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0126 | 0.3185 | 0.2811 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0268 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0126 | 0.3185 | 0.2811 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0268 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0268 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0268 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0268 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | DR-78 | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0141 | 0.3915 | 0.358 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0268 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 4 group A | 0.0126 | 0.3185 | 0.2811 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor nhr-48 | 0.0126 | 0.3185 | 0.2811 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0268 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0268 | 1 | 1 |
| Brugia malayi | jmjC domain containing protein | 0.0071 | 0.0521 | 0.0521 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0268 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | nuclear receptor nhr 48 | 0.0126 | 0.3185 | 0.2811 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0141 | 0.3915 | 0.3915 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0268 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0141 | 0.3915 | 0.358 |
| Brugia malayi | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0268 | 1 | 1 |
| Brugia malayi | jmjC domain containing protein | 0.0071 | 0.0521 | 0.0521 |
| Echinococcus granulosus | nuclear receptor subfamily 4 group A | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0268 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0126 | 0.3185 | 0.3185 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0141 | 0.3915 | 0.358 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0071 | 0.0521 | 0.0521 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0268 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0268 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0126 | 0.3185 | 0.2811 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0268 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0126 | 0.3185 | 0.2811 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | tailless protein | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | steroid hormone receptor | 0.0268 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0141 | 0.3915 | 0.3915 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0141 | 0.3915 | 0.358 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0268 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0268 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0268 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0268 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0268 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0268 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0126 | 0.3185 | 0.2811 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0268 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0268 | 1 | 1 |
| Brugia malayi | ecdysone receptor | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0268 | 1 | 1 |
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.0126 | 0.3185 | 0.2811 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.4045 | 0.4045 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0141 | 0.3915 | 0.3915 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0268 | 1 | 1 |
| Onchocerca volvulus | 0.0268 | 1 | 1 | |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.3915 | 0.3915 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0268 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0268 | 1 | 1 |
| Brugia malayi | conserved hypotetical protein | 0.0126 | 0.3185 | 0.3185 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0126 | 0.3185 | 0.3185 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0268 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Schistosoma mansoni | zinc finger protein | 0.0126 | 0.3185 | 0.2811 |
| Echinococcus granulosus | nuclear receptor nhr 48 | 0.0126 | 0.3185 | 0.2811 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0268 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0126 | 0.3185 | 0.3185 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | coup transcription factor | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | nuclear receptor | 0.0126 | 0.3185 | 0.2811 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0141 | 0.3915 | 0.3915 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.4045 | 0.4045 |
| Loa Loa (eye worm) | hypothetical protein | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.4045 | 0.4045 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.3185 | 0.3185 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0126 | 0.3185 | 0.3185 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0126 | 0.3185 | 0.2811 |
| Brugia malayi | nuclear receptor RXR | 0.0126 | 0.3185 | 0.3185 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3548 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 0.5623 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1 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) | = 2.5119 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 20.5962 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) | 35.4813 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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: CHEMBL1360368
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.