Detailed information for compound 1403016

Basic information

Technical information
  • TDR Targets ID: 1403016
  • Name: N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-i ndol-3-yl)ethyl]carbamimidoyl]-2,2-dimethylpr opanamide
  • MW: 392.497 | Formula: C22H28N6O
  • H donors: 3 H acceptors: 3 LogP: 4.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)nc(n1)NC(=NC(=O)C(C)(C)C)NCCc1c[nH]c2c1cccc2
  • InChi: 1S/C22H28N6O/c1-14-12-15(2)26-21(25-14)28-20(27-19(29)22(3,4)5)23-11-10-16-13-24-18-9-7-6-8-17(16)18/h6-9,12-13,24H,10-11H2,1-5H3,(H2,23,25,26,27,28,29)
  • InChiKey: OOXFPKSUOVNIET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2,2-dimethyl-propanamide
  • N-[[(4,6-dimethyl-2-pyrimidinyl)amino]-[2-(1H-indol-3-yl)ethylimino]methyl]-2,2-dimethylpropanamide
  • N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2,2-dimethyl-propionamide
  • STK210585
  • STK203635
  • MLS000763282
  • N-(2,2-Dimethyl-propionyl)-N'-(4,6-dimethyl-pyrimidin-2-yl)-N''-[2-(1H-indol-3-yl)-ethyl]-guanidine
  • SMR000439830
  • ZINC02210559
  • ZINC04740391

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.006 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0041 0.0045 0.0045
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0604 0.0604
Entamoeba histolytica hypothetical protein 0.0888 0.6436 0.4682
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0473 0.3298 0.5
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0473 0.3298 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0045 0.0045
Echinococcus granulosus neuropeptide receptor A26 0.0568 0.4018 0.4018
Brugia malayi jmjC domain containing protein 0.0115 0.0604 0.0604
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0056 0.0056
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.602 0.602
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0189 0.0189
Echinococcus granulosus microtubule associated protein 2 0.0833 0.602 0.602
Schistosoma mansoni hypothetical protein 0.0205 0.1278 0.1278
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0104 0.0104
Echinococcus granulosus neuropeptide s receptor 0.0568 0.4018 0.4018
Echinococcus multilocularis neuropeptide receptor A26 0.0568 0.4018 0.4018
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0056 0.0056
Echinococcus granulosus geminin 0.0205 0.1278 0.1278
Schistosoma mansoni hypothetical protein 0.0041 0.0045 0.0045
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0425 0.0425
Entamoeba histolytica hypothetical protein 0.0888 0.6436 0.4682
Brugia malayi jmjC domain containing protein 0.0043 0.0056 0.0056
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0604 0.0604
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0104 0.0104
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0473 0.3298 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0189 0.0189
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0283 0.0283
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0473 0.3298 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0056 0.0056
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0189 0.0189
Echinococcus multilocularis neuropeptide s receptor 0.0568 0.4018 0.4018
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0056 0.0056
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.602 0.602
Echinococcus multilocularis geminin 0.0205 0.1278 0.1278
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0056 0.0056
Schistosoma mansoni hypothetical protein 0.0205 0.1278 0.1278

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 4.6535 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) = 11.2202 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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