Detailed information for compound 1367853

Basic information

Technical information
  • TDR Targets ID: 1367853
  • Name: SMR000144170
  • MW: 465.935 | Formula: C23H24ClN7O2
  • H donors: 0 H acceptors: 4 LogP: 3.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCN(CC1)c1ccccn1
  • InChi: 1S/C23H24ClN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-7-3-4-8-17(16)24)22(26-20)30-13-11-29(12-14-30)18-9-5-6-10-25-18/h3-10H,11-15H2,1-2H3
  • InChiKey: FYEKSLAAEXYIMA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-(2-chlorobenzyl)-1,3-dimethyl-8-[4-(2-pyridinyl)-1-piperazinyl]-3,7-dihydro-1H-purine-2,6-dione
  • TULIP024259
  • Oprea1_237173
  • MLS000537933

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 cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis cytochrome p450-like 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0418 0.0418
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3463 0.47
Trichomonas vaginalis glucosylceramidase, putative 0.0772 1 1
Giardia lamblia Ceramide glucosyltransferase 0.0108 0.1083 0.5
Brugia malayi lysosomal alpha-mannosidase 0.0044 0.0211 0.0033
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0239 0.2841 0.4227
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0772 1 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0079 0.0689 0.5
Brugia malayi Glycosyl hydrolases family 38 protein 0.0044 0.0211 0.0033
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Schistosoma mansoni hypothetical protein 0.0058 0.0409 0.1439
Trichomonas vaginalis glucosylceramidase, putative 0.0772 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1743 0.1743
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0435 0.0435
Trichomonas vaginalis glucosylceramidase, putative 0.0772 1 1
Echinococcus granulosus beta galactosidase 0.0153 0.1688 0.1652
Schistosoma mansoni ceramide glucosyltransferase 0.0239 0.2841 1
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0044 0.0211 0.0211
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0611 0.2152
Echinococcus multilocularis lysosomal alpha mannosidase 0.0079 0.0689 0.069
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1743 0.2213
Schistosoma mansoni beta-galactosidase 0.0153 0.1688 0.5943
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0611 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0079 0.0689 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Loa Loa (eye worm) hypothetical protein 0.006 0.0435 0.0435
Plasmodium vivax hypothetical protein, conserved 0.0058 0.0411 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0611 0.0578
Echinococcus granulosus lysosomal alpha mannosidase 0.0079 0.0689 0.0119
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0611 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0409 0.1439
Schistosoma mansoni bile acid beta-glucosidase-related 0.0209 0.2431 0.8558
Echinococcus granulosus bile acid beta glucosidase 0.0209 0.2431 0.2792
Brugia malayi Ceramide glucosyltransferase 0.0239 0.2841 0.271
Brugia malayi Cytochrome P450 family protein 0.0059 0.0418 0.0243
Loa Loa (eye worm) hypothetical protein 0.0044 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0153 0.1688 0.1688
Onchocerca volvulus Glucosylceramidase homolog 0.0507 0.6433 1
Trichomonas vaginalis glucosylceramidase, putative 0.0534 0.6799 0.673
Schistosoma mansoni mannosidase alpha class 2a 0.0044 0.0211 0.0743
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0079 0.0689 0.2425
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.1743 0.1592
Echinococcus multilocularis bile acid beta glucosidase 0.0209 0.2431 0.3209
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1743 0.2213
Loa Loa (eye worm) hypothetical protein 0.0063 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0286 0.3463 0.3463
Loa Loa (eye worm) hypothetical protein 0.0263 0.3161 0.3161
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0611 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0772 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0058 0.0411 0.5
Onchocerca volvulus 0.0058 0.0409 0.0318
Schistosoma mansoni alpha-glucosidase 0.0158 0.1743 0.6134
Trichomonas vaginalis glucosylceramidase, putative 0.0772 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1743 0.1735
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0611 0.2152
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0079 0.0689 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0209 0.2431 0.3209
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0044 0.0211 0.0743
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.713 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0239 0.2841 0.3801
Loa Loa (eye worm) hypothetical protein 0.0041 0.0179 0.0179
Loa Loa (eye worm) ceramide glucosyltransferase 0.0239 0.2841 0.2841
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0611 1
Brugia malayi hypothetical protein 0.0286 0.3463 0.3344
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.713 1
Trichomonas vaginalis glucosylceramidase, putative 0.0534 0.6799 0.673
Echinococcus granulosus non lysosomal glucosylceramidase 0.0209 0.2431 0.2792
Schistosoma mansoni bile acid beta-glucosidase-related 0.0209 0.2431 0.8558
Brugia malayi Glycosyl hydrolases family 38 protein 0.0044 0.0211 0.0033
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3463 0.4375
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0611 0.5
Echinococcus granulosus ceramide glucosyltransferase 0.0239 0.2841 0.342
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0435 0.0261
Brugia malayi Glycosyl hydrolases family 38 protein 0.0044 0.0211 0.0033
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0611 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0409 0.0234
Schistosoma mansoni ceramide glucosyltransferase 0.0239 0.2841 1
Echinococcus multilocularis beta galactosidase 0.0153 0.1688 0.2135
Loa Loa (eye worm) hypothetical protein 0.0044 0.0211 0.0211
Trichomonas vaginalis glucosylceramidase, putative 0.0772 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0435 0.0261
Schistosoma mansoni hypothetical protein 0.0041 0.0179 0.063
Loa Loa (eye worm) hypothetical protein 0.0141 0.152 0.152
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.6433 0.6356
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.713 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.713 1
Schistosoma mansoni alpha-glucosidase 0.0158 0.1743 0.6134
Onchocerca volvulus 0.0158 0.1743 0.2462

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-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) = 1.258925412 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
AC50 (functional) = 3.16227766 uM 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) = 3.548133892 uM 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
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 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) 13.1154 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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