Detailed information for compound 1352266

Basic information

Technical information
  • TDR Targets ID: 1352266
  • Name: N',N'-dimethyl-N-(5-methyl-2-thiophen-2-ylpyr azolo[5,1-b]pyrimidin-7-yl)propane-1,3-diamin e
  • MW: 315.436 | Formula: C16H21N5S
  • H donors: 1 H acceptors: 2 LogP: 2.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCNc1cc(C)nc2n1nc(c2)c1cccs1)C
  • InChi: 1S/C16H21N5S/c1-12-10-15(17-7-5-8-20(2)3)21-16(18-12)11-13(19-21)14-6-4-9-22-14/h4,6,9-11,17H,5,7-8H2,1-3H3
  • InChiKey: QRSJZUGPUITFRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N',N'-dimethyl-N-[5-methyl-2-(2-thienyl)pyrazolo[5,1-b]pyrimidin-7-yl]propane-1,3-diamine
  • N',N'-dimethyl-N-[5-methyl-2-(2-thienyl)-7-pyrazolo[5,1-b]pyrimidinyl]propane-1,3-diamine
  • 3-dimethylaminopropyl-[5-methyl-2-(2-thienyl)pyrazolo[5,1-b]pyrimidin-7-yl]amine
  • N',N'-dimethyl-N-(5-methyl-2-thiophen-2-yl-pyrazolo[5,1-b]pyrimidin-7-yl)propane-1,3-diamine
  • ASN 08735577
  • N,N-Dimethyl-N'-(5-methyl-2-thiophen-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)-propane-1,3-diamine
  • SMR000121199
  • MLS000528724

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Schistosoma mansoni acetylcholinesterase 0.0026 0.0972 0.0972
Onchocerca volvulus 0.0026 0.0972 0.6747
Brugia malayi Carboxylesterase family protein 0.0026 0.0972 0.0972
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1441 0.1441
Brugia malayi Carboxylesterase family protein 0.0026 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Echinococcus multilocularis acetylcholinesterase 0.0154 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1441 0.1441
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0026 0.0972 0.0972
Loa Loa (eye worm) carboxylesterase 0.0026 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Schistosoma mansoni neuroligin 3 (S09 family) 0.0026 0.0972 0.0972
Loa Loa (eye worm) acetylcholinesterase 1 0.0154 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0026 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0248 0.0248
Echinococcus granulosus neuroligin 0.0026 0.0972 0.0972
Loa Loa (eye worm) carboxylesterase 0.0026 0.0972 0.0972
Schistosoma mansoni lamin 0.0033 0.1441 0.1441
Mycobacterium tuberculosis Carboxylesterase LipT 0.0026 0.0972 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0206 0.0206
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0026 0.0972 0.5
Onchocerca volvulus 0.0026 0.0972 0.6747
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0371 0.0371
Echinococcus multilocularis BC026374 protein (S09 family) 0.0026 0.0972 0.0972
Echinococcus granulosus acetylcholinesterase 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Onchocerca volvulus 0.0026 0.0972 0.6747
Echinococcus multilocularis lamin dm0 0.0033 0.1441 0.1441
Echinococcus granulosus lamin dm0 0.0033 0.1441 0.1441
Onchocerca volvulus 0.0033 0.1441 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0026 0.0972 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0026 0.0972 0.0972
Echinococcus multilocularis acetylcholinesterase 0.0154 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0154 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0026 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0016 0.0248 0.0248
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0026 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Brugia malayi Carboxylesterase family protein 0.0026 0.0972 0.0972
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0371 0.0371
Echinococcus multilocularis lamin 0.0033 0.1441 0.1441
Onchocerca volvulus 0.0033 0.1441 1
Loa Loa (eye worm) carboxylesterase 0.0154 1 1
Echinococcus multilocularis neuroligin 0.0026 0.0972 0.0972
Onchocerca volvulus 0.0026 0.0972 0.6747
Echinococcus granulosus acetylcholinesterase 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1441 0.1441
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0026 0.0972 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.1399 0.1399
Schistosoma mansoni BC026374 protein (S09 family) 0.0026 0.0972 0.0972
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0972 0.0972
Loa Loa (eye worm) hypothetical protein 0.0026 0.0972 0.0972
Echinococcus multilocularis musashi 0.0033 0.1441 0.1441
Trichomonas vaginalis spcc417.12 protein, putative 0.0026 0.0972 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0972 0.0972
Onchocerca volvulus 0.0026 0.0972 0.6747
Echinococcus granulosus intermediate filament protein 0.0033 0.1441 0.1441
Loa Loa (eye worm) hypothetical protein 0.0015 0.0206 0.0206
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0154 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1441 0.1441
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni lamin 0.0033 0.1441 0.1441
Brugia malayi intermediate filament protein 0.0033 0.1441 0.1441
Schistosoma mansoni intermediate filament proteins 0.0033 0.1441 0.1441
Brugia malayi Carboxylesterase family protein 0.0026 0.0972 0.0972
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0248 0.0248
Brugia malayi Carboxylesterase family protein 0.0154 1 1
Schistosoma mansoni gliotactin 0.0026 0.0972 0.0972
Brugia malayi hypothetical protein 0.0026 0.0972 0.0972
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0972 0.0972
Echinococcus granulosus carboxylesterase 5A 0.0154 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0026 0.0972 0.5
Echinococcus granulosus lamin 0.0033 0.1441 0.1441

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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: 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) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) 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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