Detailed information for compound 1643891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.625 | Formula: C31H32N6O2
  • H donors: 0 H acceptors: 4 LogP: 4.89 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1n1cnc(c1)C)c1nnn(c1)CC(=O)N([C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C
  • InChi: 1S/C31H32N6O2/c1-22-18-35(21-32-22)29-16-15-27(17-30(29)39-4)28-19-36(34-33-28)20-31(38)37(23(2)25-11-7-5-8-12-25)24(3)26-13-9-6-10-14-26/h5-19,21,23-24H,20H2,1-4H3/t23-,24-/m1/s1
  • InChiKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N  

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 presenilin 2 References
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References
Homo sapiens presenilin 1 References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens APH1A gamma secretase subunit References
Homo sapiens presenilin enhancer gamma secretase subunit References
Homo sapiens nicastrin References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06171 nicastrin, putative Get druggable targets OG5_131095 All targets in OG5_131095
Echinococcus multilocularis Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Trypanosoma cruzi presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis presenilin Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma brucei presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus granulosus presenilin enhancer 2 Get druggable targets OG5_132844 All targets in OG5_132844
Trypanosoma cruzi presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Trypanosoma congolense presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus granulosus Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Brugia malayi hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase Get druggable targets OG5_128959 All targets in OG5_128959
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis presenilin enhancer 2 Get druggable targets OG5_132844 All targets in OG5_132844
Brugia malayi hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase Get druggable targets OG5_128959 All targets in OG5_128959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania infantum presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus granulosus presenilin Get druggable targets OG5_128959 All targets in OG5_128959
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania mexicana presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131095 All targets in OG5_131095
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania braziliensis presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi Presenilin family protein Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase Get druggable targets OG5_128959 All targets in OG5_128959
Trypanosoma brucei gambiense presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Trichomonas vaginalis Nicastrin precursor, putative Get druggable targets OG5_131095 All targets in OG5_131095
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative Get druggable targets OG5_128959 All targets in OG5_128959
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04505 presenilin-1, putative Get druggable targets OG5_128959 All targets in OG5_128959
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Leishmania donovani presenilin-like aspartic peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Loa Loa (eye worm) gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi gamma-secretase subunit pen-2 Get druggable targets OG5_132844 All targets in OG5_132844
Entamoeba histolytica presenilin 1 peptidase, putative Get druggable targets OG5_128959 All targets in OG5_128959
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) Get druggable targets OG5_128959 All targets in OG5_128959
Echinococcus multilocularis Nicastrin Get druggable targets OG5_131095 All targets in OG5_131095
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis Nicastrin precursor, putative Get druggable targets OG5_131095 All targets in OG5_131095

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus oxalate:formate antiporter presenilin enhancer gamma secretase subunit 101 aa 98 aa 29.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.004 0 0.5
Trypanosoma cruzi Nicastrin, putative 0.0044 0.0082 0.0218
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0159 0.2158 0.5856
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.3455 0.9155
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.009 0.0915 0.224
Mycobacterium tuberculosis Probable thioesterase TesA 0.0132 0.1677 0.4459
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0103 0.1146 0.4903
Mycobacterium ulcerans thioesterase 0.0132 0.1677 0.4682
Mycobacterium ulcerans Type I modular polyketide synthase 0.0159 0.2158 0.6023
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0238 0.3582 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0105 0.1182 0.3299
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.3498 0.3498
Schistosoma mansoni methyltransferase-related 0.0048 0.0145 0.0145
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0159 0.2158 0.581
Mycobacterium leprae Probable polyketide synthase Pks1 0.0169 0.2337 0.6337
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3774 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0301 0.4737 0.4737
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0169 0.2337 0.6376
Entamoeba histolytica presenilin 1 peptidase, putative 0.0248 0.3774 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.3774 0.3774
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.1469 0.1469
Brugia malayi hypothetical protein 0.0121 0.1469 0.1469
Echinococcus multilocularis Nicastrin 0.0121 0.1469 0.1469
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0148 0.1968 0.5305
Loa Loa (eye worm) acyl carrier protein 0.0073 0.0602 0.0602
Echinococcus multilocularis Nicastrin 0.0121 0.1469 0.1469
Mycobacterium ulcerans polyketide synthase MbtD 0.0049 0.0163 0.0454
Mycobacterium ulcerans thioesterase TesA 0.0132 0.1677 0.4682
Mycobacterium ulcerans polyketide synthase 0.0169 0.2337 0.6522
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3774 1
Brugia malayi Presenilin family protein 0.0248 0.3774 0.3774
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0159 0.0159
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0169 0.2337 0.6337
Echinococcus granulosus nicalin 0.0044 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0089 0.0891 0.0891
Mycobacterium ulcerans polyketide synthase Pks13 0.0238 0.3582 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0154 0.2069 0.5599
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0159 0.2158 0.2158
Brugia malayi hypothetical protein 0.0087 0.0852 0.0852
Onchocerca volvulus Fatty acid synthase homolog 0.0286 0.447 1
Brugia malayi Presenilin-like protein At2g29900 0.0087 0.0852 0.0852
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0159 0.2158 0.5856
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.1469 0.3841
Brugia malayi AMP-binding enzyme family protein 0.0148 0.1968 0.1968
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 1 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0248 0.3774 1
Echinococcus multilocularis presenilin 0.0248 0.3774 0.3774
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.3498 0.3498
Brugia malayi hypothetical protein 0.0121 0.1469 0.1469
Onchocerca volvulus 0.0277 0.4291 0.9285
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0049 0.0163 0.0052
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0238 0.3582 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0154 0.2069 0.5599
Echinococcus granulosus presenilin enhancer 2 0.0233 0.3498 0.3498
Mycobacterium leprae Polyketide synthase Pks13 0.0238 0.3582 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0169 0.2337 0.6376
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0105 0.1182 0.3299
Brugia malayi hypothetical protein 0.0087 0.0852 0.0852
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.3774 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0055 0.0267 0.0356
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3774 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0128 0.1595 0.4155
Loa Loa (eye worm) presenilin spe-4 0.0087 0.0852 0.0852
Giardia lamblia Methyltransferase like 2 0.0048 0.0145 0.5
Toxoplasma gondii hypothetical protein 0.007 0.0547 0.2341
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0159 0.2158 0.6023
Toxoplasma gondii hypothetical protein 0.0087 0.0852 0.3646
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.013 0.1633 0.4329
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0084 0.0084
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.005 0.0182 0.0108
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.3774 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0113 0.1328 0.5682
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0169 0.2337 0.6337
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0159 0.0159
Trypanosoma brucei Aph-1 protein, putative 0.0231 0.3455 0.9155
Brugia malayi Methyltransferase-like protein 4 0.0048 0.0145 0.0145
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.004 0 0.5
Echinococcus multilocularis nicalin 0.0044 0.0082 0.0082
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0148 0.1968 0.1968
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0169 0.2337 0.6522
Echinococcus granulosus presenilin 0.0248 0.3774 0.3774
Loa Loa (eye worm) fatty acid synthase 0.0157 0.2119 0.2119
Brugia malayi Presenilin spe-4 0.0087 0.0852 0.0852
Brugia malayi AMP-binding enzyme family protein 0.0049 0.0163 0.0163
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.004 0 0.5
Trypanosoma brucei Nicastrin, putative 0.0044 0.0082 0.0218
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0084 0.0084
Toxoplasma gondii type I fatty acid synthase, putative 0.0169 0.2337 1
Leishmania major hypothetical protein, conserved 0.007 0.0547 0.1449
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0105 0.1182 0.2941
Trypanosoma cruzi Nicastrin, putative 0.0044 0.0082 0.0218
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0145 0.0303
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0169 0.2337 0.6376
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0159 0.2158 0.5856
Brugia malayi Presenilin spe-4 0.0087 0.0852 0.0852
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0169 0.2337 0.6522
Mycobacterium ulcerans Type I modular polyketide synthase 0.0159 0.2158 0.6023
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 1 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.3774 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0084 0.0084
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0128 0.1595 0.4452
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.3498 0.3498
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0159 0.2158 0.581
Mycobacterium ulcerans fatty acid synthase Fas 0.005 0.0182 0.0508
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.007 0.0547 0.1449
Brugia malayi hypothetical protein 0.0087 0.0852 0.0852
Mycobacterium ulcerans Type I modular polyketide synthase 0.0159 0.2158 0.6023
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.1469 0.3841
Echinococcus granulosus Nicastrin 0.0121 0.1469 0.1469
Brugia malayi Presenilin spe-4 0.0087 0.0852 0.0852
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0114 0.1346 0.3495
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0064 0.0442 0.0864
Schistosoma mansoni hypothetical protein 0.0121 0.1469 0.1469
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0132 0.1677 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0128 0.1595 0.4452
Mycobacterium ulcerans polyketide synthase 0.0159 0.2158 0.6023
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0084 0.0084
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.3455 0.9155
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.004 0 0.5
Leishmania major hypothetical protein, conserved 0.0048 0.0145 0.0384
Loa Loa (eye worm) hypothetical protein 0.0267 0.4116 0.4116
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.008 0.0733 0.3136

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 uM Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis ChEMBL. 22497762
IC50 (binding) = 0.84 uM Inhibition of human ERG ChEMBL. 22497762
IC50 (binding) = 5.17 uM Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis ChEMBL. 22497762

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

1 literature reference was collected for this gene.

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