Detailed information for compound 352358

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.515 | Formula: C25H28N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)n1c(C)c2c(c1C)c(C)nnc2NCc1ccc(cc1)OC
  • InChi: 1S/C25H28N4O2/c1-6-31-22-13-9-20(10-14-22)29-17(3)23-16(2)27-28-25(24(23)18(29)4)26-15-19-7-11-21(30-5)12-8-19/h7-14H,6,15H2,1-5H3,(H,26,28)
  • InChiKey: YDEKYTCSONXUJW-UHFFFAOYSA-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 calcium channel, voltage-dependent, alpha 2/delta subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cache domain containing protein calcium channel, voltage-dependent, alpha 2/delta subunit 1 1091 aa 1161 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0111 0.222 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.5266 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0414 0.0787
Brugia malayi hypothetical protein 0.0019 0.0058 0.0111
Echinococcus multilocularis GPCR, family 2 0.0034 0.0414 0.0414
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.01 0.1959 0.8342
Trichomonas vaginalis set domain proteins, putative 0.0275 0.6046 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.1707 0.3242
Loa Loa (eye worm) hypothetical protein 0.0108 0.2138 0.406
Brugia malayi Pre-SET motif family protein 0.0035 0.0427 0.0811
Brugia malayi Muscleblind-like protein 0.015 0.3118 0.5921
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0427 0.103
Schistosoma mansoni hypothetical protein 0.0036 0.046 0.1109
Schistosoma mansoni hypothetical protein 0.0074 0.134 0.3233
Plasmodium vivax SET domain protein, putative 0.0035 0.0427 0.368
Plasmodium vivax thioredoxin reductase, putative 0.0044 0.0643 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.01 0.1959 0.8342
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0427 0.0427
Loa Loa (eye worm) glutathione reductase 0.0044 0.0643 0.1222
Mycobacterium tuberculosis Putative ferredoxin reductase 0.01 0.1959 0.8342
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0427 0.103
Loa Loa (eye worm) hypothetical protein 0.0035 0.0427 0.0811
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0427 0.0427
Plasmodium vivax glutathione reductase, putative 0.0044 0.0643 1
Brugia malayi hypothetical protein 0.0036 0.046 0.0873
Echinococcus granulosus muscleblind protein 0.015 0.3118 0.3118
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0098 0.19 0.4583
Schistosoma mansoni hypothetical protein 0.0034 0.0414 0.1
Entamoeba histolytica hypothetical protein 0.0036 0.046 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0414 0.1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0111 0.222 1
Echinococcus multilocularis muscleblind protein 0.015 0.3118 0.3118
Plasmodium falciparum thioredoxin reductase 0.0044 0.0643 1
Brugia malayi hypothetical protein 0.0029 0.0301 0.0571
Mycobacterium tuberculosis Probable dehydrogenase 0.01 0.1959 0.8342
Brugia malayi Thioredoxin reductase 0.0044 0.0643 0.1222
Mycobacterium tuberculosis Probable reductase 0.01 0.1959 0.8342
Loa Loa (eye worm) hypothetical protein 0.0029 0.0301 0.0571
Plasmodium falciparum glutathione reductase 0.0044 0.0643 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0427 0.0427
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.2138 0.406
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.0643 0.1222
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0427 0.103
Schistosoma mansoni hypothetical protein 0.0034 0.0414 0.1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0414 0.0787
Brugia malayi Pre-SET motif family protein 0.0241 0.5266 1
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.134 0.2545
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.2138 0.406
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0202 0.4339 0.4339
Onchocerca volvulus 0.0275 0.6046 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0414 0.0414
Trypanosoma brucei trypanothione reductase 0.0044 0.0643 1
Brugia malayi glutathione reductase 0.0044 0.0643 0.1222
Loa Loa (eye worm) hypothetical protein 0.0074 0.134 0.2545
Echinococcus multilocularis muscleblind protein 1 0.015 0.3118 0.3118
Entamoeba histolytica hypothetical protein 0.0036 0.046 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.3118 0.5921
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0414 0.0414
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0414 0.0787
Leishmania major trypanothione reductase 0.0044 0.0643 1
Echinococcus granulosus GPCR family 2 0.0034 0.0414 0.0414
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0427 0.103
Entamoeba histolytica hypothetical protein 0.0036 0.046 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.3118 0.5921
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.046 0.046
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0414 0.0414
Schistosoma mansoni hypothetical protein 0.0104 0.2056 0.4958
Toxoplasma gondii thioredoxin reductase 0.0044 0.0643 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0414 0.0414
Echinococcus granulosus voltage dependent calcium channel subunit 0.0202 0.4339 0.4339
Loa Loa (eye worm) hypothetical protein 0.0034 0.0414 0.0787
Brugia malayi Cache domain containing protein 0.0089 0.1707 0.3242
Schistosoma mansoni serine-rich repeat protein 0.0104 0.2056 0.4958
Schistosoma mansoni hypothetical protein 0.0112 0.2233 0.5385
Trypanosoma cruzi trypanothione reductase, putative 0.0044 0.0643 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.2138 0.406
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0427 0.368
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0111 0.222 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0111 0.222 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.046 0.046
Entamoeba histolytica hypothetical protein 0.0036 0.046 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.046 0.1109
Onchocerca volvulus 0.0035 0.0427 0.0706
Schistosoma mansoni hypothetical protein 0.0034 0.0414 0.1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.01 0.1959 0.8342
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.0657 0.0657
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0397 0.0397
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.0657 0.0657
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.4146 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 702 nM [3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel ChEMBL. 16321528
IC50 (binding) = 702 nM [3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel ChEMBL. 16321528

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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