Detailed information for compound 1450377
Basic information
Technical information
- TDR Targets ID: 1450377
- Name: N-[2-[[2-(cyclohexylamino)-1-furan-2-yl-2-oxo ethyl]-(phenylmethyl)amino]-2-oxoethyl]furan- 2-carboxamide
- MW: 463.526 | Formula: C26H29N3O5
-
H donors: 2
H acceptors: 3
LogP: 3.57
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N(C(c1ccco1)C(=O)NC1CCCCC1)Cc1ccccc1)CNC(=O)c1ccco1
- InChi: 1S/C26H29N3O5/c30-23(17-27-25(31)22-14-8-16-34-22)29(18-19-9-3-1-4-10-19)24(21-13-7-15-33-21)26(32)28-20-11-5-2-6-12-20/h1,3-4,7-10,13-16,20,24H,2,5-6,11-12,17-18H2,(H,27,31)(H,28,32)
- InChiKey: YUQMYCBHUCJIFF-UHFFFAOYSA-N
Network
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Synonyms
- N-[2-[[2-(cyclohexylamino)-1-(2-furyl)-2-oxo-ethyl]-(phenylmethyl)amino]-2-oxo-ethyl]furan-2-carboxamide
- N-[2-[[2-(cyclohexylamino)-1-(2-furyl)-2-oxoethyl]-(phenylmethyl)amino]-2-oxoethyl]-2-furancarboxamide
- N-[2-[benzyl-[2-(cyclohexylamino)-1-(2-furyl)-2-keto-ethyl]amino]-2-keto-ethyl]-2-furamide
- N-[2-[[2-(cyclohexylamino)-1-furan-2-yl-2-oxo-ethyl]-(phenylmethyl)amino]-2-oxo-ethyl]furan-2-carboxamide
- ASN 05584952
- Furan-2-carboxylic acid {[benzyl-(cyclohexylcarbamoyl-furan-2-yl-methyl)-carbamoyl]-methyl}-amide
- MLS000527339
- SMR000117813
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Schistosoma mansoni | Thioredoxin glutathione reductase | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | 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 cruzi | FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative | 0.0245 | 1 | 1 |
| Plasmodium vivax | glutathione reductase, putative | 0.0046 | 0.0568 | 0.0568 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0116 | 0.389 | 1 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.0104 | 0.3339 | 0.8584 |
| Plasmodium falciparum | glutathione reductase | 0.0046 | 0.0568 | 0.0568 |
| Onchocerca volvulus | 0.0034 | 0 | 0.5 | |
| Echinococcus granulosus | peptidyl prolyl cis trans isomerase FKBP1A | 0.0245 | 1 | 1 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase, putative | 0.0245 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.8096 | 0.8096 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.0104 | 0.3339 | 0.8584 |
| Trichomonas vaginalis | peptidylprolyl isomerase, putative | 0.0245 | 1 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0046 | 0.0568 | 0.0568 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, FKBP-type, putative | 0.0245 | 1 | 1 |
| Loa Loa (eye worm) | FKBP-type peptidyl-prolyl cis-trans isomerase-12 | 0.0245 | 1 | 1 |
| Trypanosoma brucei | trypanothione reductase | 0.0046 | 0.0568 | 0.0568 |
| Trypanosoma brucei | peptidyl-prolyl cis-trans isomerase, putative | 0.0245 | 1 | 1 |
| Loa Loa (eye worm) | FKBP5 protein | 0.0245 | 1 | 1 |
| Trypanosoma cruzi | FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative | 0.0245 | 1 | 1 |
| Loa Loa (eye worm) | glutathione reductase | 0.0046 | 0.0568 | 0.0568 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase, putative | 0.0245 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 0.389 | 1 |
| Onchocerca volvulus | 0.0034 | 0 | 0.5 | |
| Leishmania major | peptidylprolyl isomerase-like protein | 0.0245 | 1 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0517 | 0.0517 |
| Leishmania major | trypanothione reductase | 0.0046 | 0.0568 | 0.0568 |
| Trichomonas vaginalis | fk506-binding protein, putative | 0.0245 | 1 | 1 |
| Echinococcus multilocularis | fk506 binding protein | 0.0245 | 1 | 1 |
| Giardia lamblia | FKBP-type peptidyl-prolyl cis-trans isomerase | 0.0245 | 1 | 1 |
| Echinococcus granulosus | peptidyl prolyl cis trans isomerase FKBP4 | 0.0211 | 0.8404 | 0.8404 |
| Trypanosoma brucei | FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative | 0.0245 | 1 | 1 |
| Echinococcus multilocularis | peptidyl prolyl cis trans isomerase FKBP4 | 0.0245 | 1 | 1 |
| Treponema pallidum | peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) | 0.0245 | 1 | 1 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0116 | 0.389 | 1 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.0295 | 0.0759 |
| Brugia malayi | glutathione reductase | 0.0046 | 0.0568 | 0.0568 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0517 | 0.9101 |
| Toxoplasma gondii | thioredoxin reductase | 0.0046 | 0.0568 | 1 |
| Schistosoma mansoni | immunophilin | 0.0245 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0517 | 0.0517 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0517 | 0.0517 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.0104 | 0.3339 | 0.8584 |
| Schistosoma mansoni | immunophilin FK506 binding protein FKBP12 | 0.0245 | 1 | 1 |
| Schistosoma mansoni | immunophilin | 0.0245 | 1 | 1 |
| Mycobacterium leprae | PROBABLE NADH DEHYDROGENASE NDH | 0.0104 | 0.3339 | 0.8584 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0517 | 0.0517 |
| Mycobacterium tuberculosis | Probable reductase | 0.0104 | 0.3339 | 0.8584 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0046 | 0.0568 | 0.0568 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0517 | 0.0517 |
| Schistosoma mansoni | immunophilin | 0.0211 | 0.8404 | 0.8404 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.8096 | 0.8096 |
| Trichomonas vaginalis | immunophilin, putative | 0.0245 | 1 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0517 | 0.0517 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0517 | 0.0517 |
| Echinococcus multilocularis | peptidyl prolyl cis trans isomerase FKBP4 | 0.0211 | 0.8404 | 0.8404 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0517 | 0.0517 |
| Plasmodium falciparum | peptidyl-prolyl cis-trans isomerase FKBP35 | 0.0245 | 1 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0517 | 0.0517 |
| Echinococcus granulosus | geminin | 0.0205 | 0.8096 | 0.8096 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0517 | 1 |
| Mycobacterium ulcerans | FK-506 binding protein, peptidyl-prolyl cis-trans isomerase | 0.0245 | 1 | 1 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0046 | 0.0568 | 0.0568 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0517 | 0.0517 |
| Trichomonas vaginalis | peptidylprolyl isomerase, putative | 0.0245 | 1 | 1 |
| Plasmodium vivax | 70 kDa peptidylprolyl isomerase, putative | 0.0245 | 1 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0517 | 0.0517 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0517 | 0.0517 |
| Loa Loa (eye worm) | hypothetical protein | 0.0211 | 0.8404 | 0.8404 |
| Echinococcus granulosus | peptidyl prolyl cis trans isomerase FKBP4 | 0.0245 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.8096 | 0.8096 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0046 | 0.0568 | 0.1459 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0517 | 0.0517 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0046 | 0.0597 | 0.0597 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.0104 | 0.3339 | 0.8584 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0046 | 0.0597 | 0.0597 |
| Plasmodium falciparum | thioredoxin reductase | 0.0046 | 0.0568 | 0.0568 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, FKBP-type , putative | 0.0245 | 1 | 1 |
| Giardia lamblia | 70 kDa peptidylprolyl isomerase, putative | 0.0245 | 1 | 1 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0046 | 0.0568 | 0.0568 |
| Chlamydia trachomatis | peptidyl-prolyl cis-trans isomerase | 0.0034 | 0 | 0.5 |
| Leishmania major | fk506-binding protein 1-like protein | 0.0245 | 1 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0517 | 0.0517 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0517 | 0.0517 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.0104 | 0.3339 | 0.8584 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0116 | 0.389 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.0295 | 0.0759 |
| Brugia malayi | FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 | 0.0245 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.7943 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.9953 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) | = 19.9526 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 (binding) | 22.3872 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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) | 29.0929 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) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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: CHEMBL1586524
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.