Detailed information for compound 1447989

Basic information

Technical information
  • TDR Targets ID: 1447989
  • Name: 4-amino-N'-[2-(cyclopentylamino)-2-oxo-1-pyri din-4-ylethyl]-N'-(4-methylphenyl)-1,2-thiazo le-3,5-dicarboxamide
  • MW: 478.567 | Formula: C24H26N6O3S
  • H donors: 3 H acceptors: 5 LogP: 3.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(N(C(=O)c1snc(c1N)C(=O)N)c1ccc(cc1)C)c1ccncc1)NC1CCCC1
  • InChi: 1S/C24H26N6O3S/c1-14-6-8-17(9-7-14)30(24(33)21-18(25)19(22(26)31)29-34-21)20(15-10-12-27-13-11-15)23(32)28-16-4-2-3-5-16/h6-13,16,20H,2-5,25H2,1H3,(H2,26,31)(H,28,32)
  • InChiKey: WBPDGTKUIVYAQL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-[2-(cyclopentylamino)-2-oxo-1-(4-pyridyl)ethyl]-N'-(4-methylphenyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-(cyclopentylamino)-2-keto-1-(4-pyridyl)ethyl]-N'-(4-methylphenyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-yl-ethyl]-N'-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
  • Oprea1_845791
  • ASN 03888903
  • Oprea1_187175

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
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 0.006 0.1701 0.3719
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0092 0.3549 0.5
Brugia malayi glucose-6-phosphate dehydrogenase 0.0092 0.3549 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0092 0.3549 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0845 0.0572
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.4021 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0845 0.0572
Entamoeba histolytica hypothetical protein 0.0036 0.0289 0.5
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0092 0.3549 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0101 0.4021 1
Entamoeba histolytica hypothetical protein 0.0036 0.0289 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1701 0.3719
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0845 0.0811
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1701 0.433
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0092 0.3549 0.5
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0092 0.3549 0.3357
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0092 0.3549 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0101 0.4021 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0289 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0845 0.0572
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0092 0.3549 0.3357
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0101 0.4021 0.5
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0032 0.0082 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0606 0.0973
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0845 0.0572
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0092 0.3549 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0845 0.0572
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0101 0.4021 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0845 0.0572
Schistosoma mansoni hypothetical protein 0.0041 0.0606 0.0326
Schistosoma mansoni hypothetical protein 0.0205 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0101 0.4021 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0845 0.1705
Entamoeba histolytica hypothetical protein 0.0036 0.0289 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1701 0.433
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0092 0.3549 0.5
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0092 0.3549 0.3357
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0845 0.0572
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0101 0.4021 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0052 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 56.2341 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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