Detailed information for compound 1306793

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.332 | Formula: C18H16N2O2
  • H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(O)cc(n(c1=O)c1ccccc1)c1cccnc1
  • InChi: 1S/C18H16N2O2/c1-2-15-17(21)11-16(13-7-6-10-19-12-13)20(18(15)22)14-8-4-3-5-9-14/h3-12,21H,2H2,1H3
  • InChiKey: ZICCATFUQUTYCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
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) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans cytochrome P450 556 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Nicastrin, putative 0.0161 0.023 0.0526
Echinococcus multilocularis Nicastrin 0.0438 0.0739 0.0705
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0898 0.1584 0.4065
Trypanosoma cruzi Aph-1 protein, putative 0.2135 0.3856 1
Schistosoma mansoni hypothetical protein 0.0438 0.0739 0.0705
Trypanosoma cruzi Nicastrin, putative 0.0161 0.023 0.0526
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0604 0.1504
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0898 0.1584 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0036 0.0036
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0287 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0604 0.1504
Echinococcus multilocularis nicalin 0.0161 0.023 0.0195
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0898 0.1584 0.4065
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0604 0.1504
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0251 0.0582
Echinococcus granulosus Nicastrin 0.0438 0.0739 0.0705
Brugia malayi hypothetical protein 0.0315 0.0512 0.0512
Echinococcus granulosus presenilin enhancer 2 0.0843 0.1483 0.1453
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0199 0.0199
Echinococcus granulosus presenilin 0.0898 0.1584 0.1554
Toxoplasma gondii hypothetical protein 0.0315 0.0512 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0898 0.1584 1
Brugia malayi hypothetical protein 0.0438 0.0739 0.0739
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0898 0.1584 1
Loa Loa (eye worm) presenilin spe-4 0.0315 0.0512 0.0512
Leishmania major hypothetical protein, conserved 0.0254 0.04 0.1117
Entamoeba histolytica presenilin 1 peptidase, putative 0.0898 0.1584 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.0287 0.5
Echinococcus multilocularis presenilin enhancer 2 0.0843 0.1483 0.1453
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0254 0.04 0.0971
Brugia malayi Presenilin-like protein At2g29900 0.0315 0.0512 0.0512
Trypanosoma brucei Aph-1 protein, putative 0.2135 0.3856 1
Brugia malayi hypothetical protein 0.0315 0.0512 0.0512
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0843 0.1483 0.1483
Echinococcus multilocularis Nicastrin 0.0438 0.0739 0.0705
Toxoplasma gondii hypothetical protein 0.0254 0.04 0.7619
Brugia malayi gamma-secretase subunit pen-2 0.0843 0.1483 0.1483
Loa Loa (eye worm) hypothetical protein 0.0438 0.0739 0.0739
Trypanosoma cruzi Nicastrin, putative 0.0161 0.023 0.0526
Brugia malayi hypothetical protein 0.0315 0.0512 0.0512
Brugia malayi Presenilin spe-4 0.0315 0.0512 0.0512
Echinococcus granulosus gamma secretase subunit aph 1 0.5478 1 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.5478 1 1
Brugia malayi Presenilin spe-4 0.0315 0.0512 0.0512
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0604 0.2648
Brugia malayi MH2 domain containing protein 0.0144 0.0199 0.0199
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0049 0.0054
Trypanosoma cruzi Aph-1 protein, putative 0.2135 0.3856 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.5478 1 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.5478 1 1
Echinococcus granulosus nicalin 0.0161 0.023 0.0195
Brugia malayi Presenilin family protein 0.0898 0.1584 0.1584
Brugia malayi Presenilin spe-4 0.0315 0.0512 0.0512
Brugia malayi hypothetical protein 0.0438 0.0739 0.0739
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0199 0.0199
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0898 0.1584 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0036 0.0036
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0898 0.1584 0.4065
Echinococcus multilocularis presenilin 0.0898 0.1584 0.1554
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0251 0.0582
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0898 0.1584 0.1554

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) = 10 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) = 15.84893192 uM 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) = 19.95262315 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) = 31.6227766 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
Inhibition (binding) = 30.7 % Inhibition of NorA in Staphylococcus aureus 1199B assessed as reduction in ethidium bromide efflux at 50 uM by fluorimetry after 5 mins ChEMBL. 21141825
Potency (functional) 0.1 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) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8526 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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