Detailed information for compound 1371381

Basic information

Technical information
  • TDR Targets ID: 1371381
  • Name: N-[2-[[2-(cyclopentylamino)-2-oxo-1-pyridin-3 -ylethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl ]thiophene-2-carboxamide
  • MW: 466.553 | Formula: C24H26N4O4S
  • H donors: 2 H acceptors: 4 LogP: 2.58 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C(c1cccnc1)C(=O)NC1CCCC1)Cc1ccco1)CNC(=O)c1cccs1
  • InChi: 1S/C24H26N4O4S/c29-21(15-26-23(30)20-10-5-13-33-20)28(16-19-9-4-12-32-19)22(17-6-3-11-25-14-17)24(31)27-18-7-1-2-8-18/h3-6,9-14,18,22H,1-2,7-8,15-16H2,(H,26,30)(H,27,31)
  • InChiKey: MVBWJDOKGRUJBI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]-(2-furylmethyl)amino]-2-oxo-ethyl]thiophene-2-carboxamide
  • N-[2-[[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]-(2-furylmethyl)amino]-2-oxoethyl]-2-thiophenecarboxamide
  • N-[2-[[2-(cyclopentylamino)-2-keto-1-(3-pyridyl)ethyl]-(2-furylmethyl)amino]-2-keto-ethyl]thiophene-2-carboxamide
  • N-[2-[[2-(cyclopentylamino)-2-oxo-1-pyridin-3-yl-ethyl]-(furan-2-ylmethyl)amino]-2-oxo-ethyl]thiophene-2-carboxamide
  • MLS000031442
  • SMR000005160
  • Thiophene-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
  • ASN 05581905

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0438 0.3306 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0057 0.0057
Schistosoma mansoni lozenge 0.0061 0.0313 0.036
Brugia malayi Pre-SET motif family protein 0.0201 0.1428 0.3868
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.0824 0.2091
Schistosoma mansoni sodium/solute symporter 0.0039 0.0136 0.0156
Loa Loa (eye worm) thymidylate synthase 0.0217 0.1551 0.4201
Echinococcus granulosus dihydrofolate reductase 0.0435 0.3286 0.3286
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0039 0.0136 0.0136
Loa Loa (eye worm) beta-lactamase 0.0043 0.0173 0.047
Echinococcus multilocularis geminin 0.0205 0.1454 0.1454
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0125 0.0824 0.0824
Plasmodium vivax SET domain protein, putative 0.0029 0.0057 0.0174
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0173 0.0173
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0125 0.0824 0.0824
Brugia malayi Cytochrome P450 family protein 0.0029 0.0056 0.0152
Echinococcus granulosus sodium:glucose cotransporter 2 0.0039 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.047
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0173 0.02
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0125 0.0824 0.2077
Brugia malayi Dihydrofolate reductase 0.0435 0.3286 0.8903
Echinococcus multilocularis Protein lozenge 0.0061 0.0313 0.0313
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0173 0.047
Echinococcus granulosus sodium:myo inositol cotransporter 0.0039 0.0136 0.0136
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.0824 0.2091
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0039 0.0136 0.0136
Brugia malayi beta-lactamase family protein 0.0043 0.0173 0.047
Onchocerca volvulus 0.0229 0.1651 0.4472
Echinococcus granulosus geminin 0.0205 0.1454 0.1454
Schistosoma mansoni lipoxygenase 0.0061 0.031 0.0357
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0049 0.0049
Echinococcus granulosus solute carrier family 5 0.0039 0.0136 0.0136
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0217 0.1551 0.4424
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0438 0.3306 1
Schistosoma mansoni hypothetical protein 0.1114 0.8679 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2035 0.598
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.047
Echinococcus multilocularis thymidylate synthase 0.0217 0.1551 0.1551
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0173 0.0173
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0217 0.1551 0.4424
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0057 0.0066
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.047
Loa Loa (eye worm) hypothetical protein 0.0039 0.0136 0.0368
Loa Loa (eye worm) hypothetical protein 0.0039 0.0136 0.0368
Brugia malayi Sodium:solute symporter family protein 0.0039 0.0136 0.0368
Brugia malayi Pre-SET motif family protein 0.0029 0.0057 0.0156
Entamoeba histolytica kinesin, putative 0.0166 0.1149 0.5
Echinococcus granulosus high affinity choline transporter 1 0.0039 0.0136 0.0136
Schistosoma mansoni inositol transporter 0.0039 0.0136 0.0156
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0173 0.02
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0057 0.0066
Echinococcus granulosus thymidylate synthase 0.0217 0.1551 0.1551
Onchocerca volvulus 0.0043 0.0173 0.047
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0173 0.047
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.047
Echinococcus multilocularis ankyrin repeat protein 0.033 0.2448 0.2448
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0438 0.3306 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0057 0.0066
Echinococcus multilocularis dihydrofolate reductase 0.0435 0.3286 0.3286
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0438 0.3306 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.033 0.2448 0.282
Echinococcus multilocularis transient receptor potential cation channel 0.0333 0.2476 0.2476
Brugia malayi hypothetical protein 0.0486 0.3691 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0057 0.0156
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0056 0.0152
Toxoplasma gondii aldehyde dehydrogenase 0.0125 0.0824 0.236
Brugia malayi Kinesin motor domain containing protein 0.0166 0.1149 0.3114
Onchocerca volvulus 0.0043 0.0173 0.047
Schistosoma mansoni hypothetical protein 0.0205 0.1454 0.1675
Plasmodium vivax kinesin-5 0.0166 0.1149 0.3476
Loa Loa (eye worm) dihydrofolate reductase 0.0435 0.3286 0.8903
Giardia lamblia Kinesin-5 0.0166 0.1149 0.5
Onchocerca volvulus 0.0029 0.0057 0.0156
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0057 0.0057
Brugia malayi GH02984p 0.0039 0.0136 0.0368
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0435 0.3286 1
Onchocerca volvulus 0.0043 0.0173 0.047
Brugia malayi beta-lactamase family protein 0.0043 0.0173 0.047
Echinococcus granulosus transient receptor potential cation channel 0.0333 0.2474 0.2474
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.047
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.047
Echinococcus granulosus sodium:glucose cotransporter 0.0039 0.0136 0.0136
Loa Loa (eye worm) runx1 0.0061 0.0313 0.0847
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0061 0.031 0.031
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0438 0.3306 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0435 0.3286 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0039 0.0136 0.0241
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0125 0.0824 0.2091
Loa Loa (eye worm) hypothetical protein 0.0486 0.3691 1
Echinococcus multilocularis kinesin family 1 0.128 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0057 0.0057
Schistosoma mansoni dihydrofolate reductase 0.0435 0.3286 0.3786
Onchocerca volvulus 0.0217 0.1551 0.4201
Schistosoma mansoni kinesin eg-5 0.0166 0.1149 0.1324
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0173 0.0525
Brugia malayi hypothetical protein 0.0103 0.0647 0.1754
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0039 0.0136 0.0136
Chlamydia trachomatis dihydrofolate reductase 0.0435 0.3286 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0166 0.1149 0.3114
Mycobacterium tuberculosis Hypothetical protein 0.0103 0.0647 0.1523
Echinococcus multilocularis high affinity choline transporter 1 0.0039 0.0136 0.0136
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0217 0.1551 0.1787
Mycobacterium ulcerans thymidylate synthase 0.0217 0.1551 0.4424
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.0824 0.095
Loa Loa (eye worm) hypothetical protein 0.0486 0.3691 1
Echinococcus multilocularis solute carrier family 5 0.0039 0.0136 0.0136
Brugia malayi beta-lactamase 0.0043 0.0173 0.047
Plasmodium falciparum kinesin-5 0.0166 0.1149 0.3476
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.1428 0.3868
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0435 0.3286 1
Onchocerca volvulus 0.0039 0.0136 0.0368
Toxoplasma gondii kinesin motor domain-containing protein 0.0166 0.1149 0.3361
Echinococcus granulosus ankyrin repeat protein 0.033 0.2448 0.2448
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0061 0.031 0.031
Onchocerca volvulus 0.0486 0.3691 1
Brugia malayi thymidylate synthase 0.0217 0.1551 0.4201
Schistosoma mansoni high-affinity choline transporter 0.0039 0.0136 0.0156
Toxoplasma gondii ABC1 family protein 0.0043 0.0173 0.0357
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0057 0.0066
Trichomonas vaginalis set domain proteins, putative 0.0229 0.1649 1
Brugia malayi dihydrofolate reductase family protein 0.0435 0.3286 0.8903
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0438 0.3306 1
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.0824 0.095
Schistosoma mansoni inositol transporter 0.0039 0.0136 0.0156
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.0824 0.2091
Schistosoma mansoni hypothetical protein 0.0205 0.1454 0.1675
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0647 0.3214
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0039 0.0136 0.0136
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0103 0.0647 0.1513

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 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) = 15.8489 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
Potency (functional) = 17.7828 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

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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