Detailed information for compound 1495460

Basic information

Technical information
  • TDR Targets ID: 1495460
  • Name: [1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amin o]methyl]-3-(2-phenylethyl)cyclobutyl]methano l
  • MW: 361.869 | Formula: C18H24ClN5O
  • H donors: 4 H acceptors: 3 LogP: 3.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1(CNc2nc(N)nc(c2N)Cl)CC(C1)CCc1ccccc1
  • InChi: 1S/C18H24ClN5O/c19-15-14(20)16(24-17(21)23-15)22-10-18(11-25)8-13(9-18)7-6-12-4-2-1-3-5-12/h1-5,13,25H,6-11,20H2,(H3,21,22,23,24)
  • InChiKey: ZJPSPMADHAHMLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-[[(2,5-diamino-6-chloro-pyrimidin-4-yl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
  • [1-[[(2,5-diamino-6-chloro-4-pyrimidinyl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
  • (1-(((2,5-Diamino-6-chloro-4-pyrimidinyl)amino)methyl)-3-(2-phenylethyl)cyclobutyl)methanol
  • NCI60_026979
  • AIDS158747
  • NSC676363 (HYDROCHLORIDE SALT)
  • NCI60_040785
  • NCI60_040786
  • AIDS-158747

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0469 0.0908 0.1431
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2495 0.5894 1
Loa Loa (eye worm) hypothetical protein 0.4033 0.9679 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2495 0.5894 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.2495 0.5894 1
Echinococcus granulosus tissue type plasminogen activator 0.0179 0.0195 0.0195
Schistosoma mansoni tyrosine kinase 0.0132 0.0079 0.0006
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.2495 0.5894 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) hypothetical protein 0.0232 0.0326 0.0337
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0338 0.0587 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0179 0.0195 0.0205
Plasmodium vivax hypothetical protein, conserved 0.0338 0.0587 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0232 0.0326 0.043
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Echinococcus granulosus mitogen activated protein kinase 0.2495 0.5894 0.5894
Toxoplasma gondii hypothetical protein 0.0338 0.0587 0.0879
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.2495 0.5894 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Entamoeba histolytica protein kinase, putative 0.01 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0469 0.0908 0.1431
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0121 0.0052 0.0052
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) TK protein kinase 0.0121 0.0052 0.0054
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.2495 0.5894 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.4163 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0076 0.0078
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0132 0.0079 0.0079
Echinococcus multilocularis mitogen activated protein kinase 0.2495 0.5894 0.5894
Schistosoma mansoni hypothetical protein 0.0179 0.0195 0.0205
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Toxoplasma gondii hypothetical protein 0.0338 0.0587 0.0879
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0469 0.0908 0.086
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0131 0.0076 0.0076
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0131 0.0076 0.0024
Schistosoma mansoni serine/threonine protein kinase 0.2495 0.5894 1
Loa Loa (eye worm) SRC-1 0.0132 0.0079 0.0082
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Onchocerca volvulus 0.0182 0.0202 0.0568
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Brugia malayi MAP kinase sur-1 0.2495 0.5894 0.5872
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0131 0.0076 0.0078
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0131 0.0076 0.0076
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0131 0.0076 0.0024
Mycobacterium leprae conserved hypothetical protein 0.0338 0.0587 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0132 0.0079 0.0079
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis tissue type plasminogen activator 0.0179 0.0195 0.0195
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) hypothetical protein 0.3694 0.8846 0.914
Brugia malayi Protein kinase domain containing protein 0.052 0.1033 0.0986
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0469 0.0908 0.1431
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0121 0.0052 0.0052
Schistosoma mansoni tyrosine kinase 0.0514 0.1019 0.162
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0132 0.0079 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Toxoplasma gondii kringle domain-containing protein 0.0179 0.0195 0.0205
Leishmania major hypothetical protein, conserved 0.0179 0.0195 0.0205
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.2495 0.5894 1
Trypanosoma brucei protein kinase, putative 0.2495 0.5894 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.0908 0.0938
Trichomonas vaginalis conserved hypothetical protein 0.0469 0.0908 0.1431
Loa Loa (eye worm) TK/ROR protein kinase 0.0191 0.0225 0.0233
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0469 0.0908 0.0908
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0131 0.0076 0.0076
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0109 0.0022 0.0022
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0131 0.0076 0.0024
Schistosoma mansoni tyrosine kinase 0.0132 0.0079 0.0006
Loa Loa (eye worm) PDE1B protein 0.0131 0.0076 0.0078
Echinococcus granulosus mitogen activated protein kinase 3 0.2495 0.5894 0.5894
Echinococcus granulosus tyrosine kinase 0.0121 0.0052 0.0052
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.2495 0.5894 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0179 0.0195 0.2329
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0131 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0131 0.0076 0.0078
Plasmodium falciparum cysteine repeat modular protein 1 0.0179 0.0195 0.2329
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0469 0.0908 0.0908
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0131 0.0076 0.0076
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0232 0.0326 0.043
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0132 0.0079 0.0079
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) hypothetical protein 0.0232 0.0326 0.0337
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0338 0.0587 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0338 0.0587 0.5
Brugia malayi Protein kinase domain containing protein 0.0191 0.0225 0.0174
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0131 0.0076 0.0076
Echinococcus granulosus tyrosine protein kinase Src64B 0.0132 0.0079 0.0079
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0469 0.0908 0.1431
Echinococcus granulosus tyrosine protein kinase Src42A 0.0132 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0179 0.0195 0.0201
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.2495 0.5894 0.6089
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0131 0.0076 0.0076
Echinococcus granulosus protein tyrosine kinase 0.0514 0.1019 0.1019
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0132 0.0079 0.0079
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0132 0.0079 0.0079
Echinococcus granulosus tyrosine protein kinase Blk 0.0121 0.0052 0.0052
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis protein tyrosine kinase 0.0514 0.1019 0.1019
Plasmodium falciparum GAF domain-related protein, putative 0.0338 0.0587 1
Giardia lamblia Kinase, CMGC MAPK 0.2495 0.5894 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.4163 1 1
Toxoplasma gondii GAF domain-containing protein 0.0338 0.0587 0.0879
Echinococcus granulosus tyrosine protein kinase Lyn 0.0155 0.0135 0.0135
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0132 0.0079 0.0079
Echinococcus multilocularis tyrosine protein kinase Blk 0.0121 0.0052 0.0052
Brugia malayi Trypsin family protein 0.0232 0.0326 0.0275
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0132 0.0079 0.0079
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0131 0.0076 0.0024
Mycobacterium ulcerans putative regulatory protein 0.0338 0.0587 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Brugia malayi SRC-1 0.0132 0.0079 0.0027
Brugia malayi Kringle domain containing protein 0.0179 0.0195 0.0143
Echinococcus granulosus tyrosine protein kinase Src42A 0.0109 0.0022 0.0022
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0121 0.0052 0.0052
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Toxoplasma gondii hypothetical protein 0.0338 0.0587 0.0879
Echinococcus granulosus tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0131 0.0076 0.0078
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0131 0.0076 0.0076
Echinococcus multilocularis mitogen activated protein kinase 3 0.2495 0.5894 0.5894
Onchocerca volvulus 0.0232 0.0326 1
Loa Loa (eye worm) TK/FAK protein kinase 0.052 0.1033 0.1068
Mycobacterium ulcerans putative regulatory protein 0.0338 0.0587 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Fluorescein Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation using a Texas Red Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.5193 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of the vitamin D receptor (VDR): Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 19.9526 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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) 31.6228 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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) 37.933 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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