Detailed information for compound 1288835

Basic information

Technical information
  • TDR Targets ID: 1288835
  • Name: N-cyclopropyl-5-(3,5-dimethyl-1,2-oxazol-4-yl )pyrimidin-4-amine
  • MW: 230.266 | Formula: C12H14N4O
  • H donors: 1 H acceptors: 3 LogP: 1.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1onc(c1c1cncnc1NC1CC1)C
  • InChi: 1S/C12H14N4O/c1-7-11(8(2)17-16-7)10-5-13-6-14-12(10)15-9-3-4-9/h5-6,9H,3-4H2,1-2H3,(H,13,14,15)
  • InChiKey: BWYQAWCQPBYNKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclopropyl-5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-amine
  • N-cyclopropyl-5-(3,5-dimethyl-4-isoxazolyl)-4-pyrimidinamine
  • cyclopropyl-[5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl]amine
  • NCGC00012200
  • PCOP-752622

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni rab6-interacting 0.0024 0.0982 0.0982
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.3411 0.3884
Schistosoma mansoni polycystin 1-related 0.0024 0.0982 0.0982
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0982 0.0982
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.3968 0.4519
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.2488 0.2833
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.2488 0.2833
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.3271 0.3271
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.3968 0.5
Loa Loa (eye worm) hypothetical protein 0.017 0.8781 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0982 0.0982
Schistosoma mansoni lipoxygenase 0.0067 0.3271 0.3271
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2488 0.2488
Brugia malayi hypothetical protein 0.0024 0.0982 0.1118
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.3411 0.839
Onchocerca volvulus 0.0024 0.0982 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.3968 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.3411 0.3411
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.3271 0.3271
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0504 0.0574
Loa Loa (eye worm) hypothetical protein 0.017 0.8781 1
Echinococcus granulosus muscleblind protein 0.017 0.8781 0.8781
Echinococcus multilocularis muscleblind protein 1 0.017 0.8781 0.8781
Schistosoma mansoni loxhd1 0.0024 0.0982 0.0982
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.2175 0.2175
Loa Loa (eye worm) hypothetical protein 0.0024 0.0982 0.1118
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.3968 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.3968 0.3968
Schistosoma mansoni lipoxygenase 0.0024 0.0982 0.0982
Echinococcus granulosus transcription factor Dp 1 0.0046 0.2175 0.2175
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0982 0.0982
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0982 0.0982
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.3411 1
Brugia malayi Muscleblind-like protein 0.017 0.8781 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0982 0.1118
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0982 0.0982
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.3162 0.36
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0504 0.0574
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.3968 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.3411 0.3411
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0982 0.5
Echinococcus granulosus RUN 0.0024 0.0982 0.0982
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0982 0.5
Schistosoma mansoni rab6-interacting 0.0024 0.0982 0.0982
Brugia malayi hypothetical protein 0.0024 0.0982 0.1118
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2488 0.2488
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0982 0.1118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2488 0.2488
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.3968 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0982 0.0982
Echinococcus multilocularis muscleblind protein 0.017 0.8781 0.8781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.3411 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.3968 0.4519
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2488 0.2488
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.3411 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2488 0.2488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2488 0.2488
Loa Loa (eye worm) hypothetical protein 0.0011 0.0276 0.0314
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.3968 0.3968
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2488 0.2488
Brugia malayi Cytochrome P450 family protein 0.0015 0.0504 0.0574
Schistosoma mansoni hypothetical protein 0.0024 0.0982 0.0982
Brugia malayi Cytochrome P450 family protein 0.0015 0.0504 0.0574
Onchocerca volvulus 0.0024 0.0982 1
Brugia malayi Doublecortin family protein 0.0024 0.0982 0.1118
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.3968 0.3968
Echinococcus multilocularis RUN 0.0024 0.0982 0.0982
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.3411 0.3411
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0504 0.0574

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 7.943282347 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 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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