Detailed information for compound 275151

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.871 | Formula: C18H26ClN3O2
  • H donors: 3 H acceptors: 1 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)NC1CCNC(C21CCC2C)C)Cl
  • InChi: 1S/C18H26ClN3O2/c1-10-4-6-18(10)11(2)21-7-5-16(18)22-17(23)12-8-13(19)14(20)9-15(12)24-3/h8-11,16,21H,4-7,20H2,1-3H3,(H,22,23)
  • InChiKey: PERXRZUOQHGJMN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0213 0.1928 0.6212
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0425 0.4462 0.5549
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0425 0.4462 0.4462
Toxoplasma gondii hypothetical protein 0.0075 0.0274 0.3192
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0135 0.0618
Brugia malayi orphan nuclear receptor NR2E1 0.0163 0.1329 0.1329
Brugia malayi Nuclear hormone receptor-like 1 0.0425 0.4462 0.4462
Brugia malayi Nuclear hormone receptor-like 1 0.0262 0.2515 0.2515
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0425 0.4462 0.5549
Brugia malayi gamma-secretase subunit pen-2 0.02 0.1772 0.1772
Brugia malayi hypothetical protein 0.0262 0.2515 0.2515
Brugia malayi ecdysone receptor 0.0163 0.1329 0.1329
Onchocerca volvulus 0.0425 0.4462 0.3613
Schistosoma mansoni microtubule-associated protein tau 0.0716 0.7933 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0163 0.1329 0.1532
Brugia malayi Presenilin spe-4 0.0075 0.0274 0.0274
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0503 0.5398 0.675
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Brugia malayi Nuclear hormone receptor-like 1 0.0262 0.2515 0.2515
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0503 0.5398 0.675
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0425 0.4462 0.5549
Brugia malayi hypothetical protein 0.0075 0.0274 0.0274
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0163 0.1329 0.1532
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0213 0.1928 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0503 0.5398 0.675
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0425 0.4462 0.5549
Schistosoma mansoni coup transcription factor 0.0425 0.4462 0.5549
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.02 0.1772 0.1772
Echinococcus granulosus microtubule associated protein 2 0.0716 0.7933 1
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0105 0.0642 0.0642
Brugia malayi gamma-secretase subunit aph-1 0.0508 0.5452 0.5452
Echinococcus multilocularis sodium channel protein 0.0214 0.1934 0.2308
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0503 0.5398 0.675
Echinococcus granulosus Nuclear hormone receptor HR96 0.0163 0.1329 0.1532
Brugia malayi tailless protein 0.0163 0.1329 0.1329
Loa Loa (eye worm) hypothetical protein 0.0262 0.2515 0.2515
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0503 0.5398 0.675
Loa Loa (eye worm) DR-78 0.0163 0.1329 0.1329
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0163 0.1329 0.1532
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0425 0.4462 0.5549
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Echinococcus granulosus FTZ F1 alpha 0.0425 0.4462 0.5549
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0104 0.0623 0.0623
Brugia malayi nuclear hormone receptor 0.0163 0.1329 0.1329
Echinococcus multilocularis FTZ F1 alpha 0.0425 0.4462 0.5549
Schistosoma mansoni steroid hormone receptor ad4bp 0.0425 0.4462 0.5549
Echinococcus granulosus presenilin enhancer 2 0.02 0.1772 0.2099
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0265 0.2551 0.3098
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Loa Loa (eye worm) voltage-dependent calcium channel 0.0105 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Schistosoma mansoni thyroid hormone receptor 0.0556 0.6022 0.755
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0163 0.1329 0.1329
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0425 0.4462 0.5549
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0425 0.4462 0.5549
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0425 0.4462 0.4462
Schistosoma mansoni nuclear receptor 0.0163 0.1329 0.1532
Brugia malayi nuclear receptor NHR-88 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0503 0.5398 0.675
Loa Loa (eye worm) hypothetical protein 0.0503 0.5398 0.5398
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0213 0.1928 0.1395
Brugia malayi steroid hormone receptor 0.0858 0.9634 0.9634
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0425 0.4462 0.4462
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0425 0.4462 0.5549
Brugia malayi conserved hypotetical protein 0.0163 0.1329 0.1329
Schistosoma mansoni hypothetical protein 0.0131 0.0942 0.1036
Echinococcus granulosus thyroid hormone receptor alpha 0.0596 0.6501 0.8164
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Brugia malayi Nuclear hormone receptor E75 0.0163 0.1329 0.1329
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0131 0.0942 0.1036
Brugia malayi nuclear receptor NHR-88 0.0163 0.1329 0.1329
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0508 0.5452 0.5452
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0262 0.2515 0.2515
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0425 0.4462 0.5549
Brugia malayi hypothetical protein 0.0163 0.1329 0.1329
Schistosoma mansoni hypothetical protein 0.0104 0.0623 0.0626
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0163 0.1329 0.1532
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0262 0.2515 0.3053
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0503 0.5398 0.5398
Schistosoma mansoni nuclear receptor 0.0163 0.1329 0.1532
Echinococcus granulosus nuclear receptor nhr 48 0.0163 0.1329 0.1532
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0425 0.4462 0.5549
Mycobacterium ulcerans short chain dehydrogenase 0.0303 0.2997 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0425 0.4462 0.5549
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Brugia malayi nuclear hormone receptor 0.0425 0.4462 0.4462
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0213 0.1928 0.23
Echinococcus multilocularis presenilin enhancer 2 0.02 0.1772 0.2099
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0425 0.4462 0.4462
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0503 0.5398 0.675
Loa Loa (eye worm) hypothetical protein 0.0262 0.2515 0.2515
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0213 0.1928 0.1395
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0425 0.4462 0.4462
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0425 0.4462 0.5549
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0163 0.1329 0.1532
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0425 0.4462 0.5549
Brugia malayi hypothetical protein 0.0163 0.1329 0.1329
Echinococcus granulosus presenilin 0.0213 0.1928 0.23
Echinococcus granulosus Nicastrin 0.0104 0.0623 0.0626
Loa Loa (eye worm) hypothetical protein 0.0093 0.049 0.049
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0503 0.5398 0.675
Loa Loa (eye worm) hypothetical protein 0.0262 0.2515 0.2515
Echinococcus multilocularis thyroid hormone receptor alpha 0.0556 0.6022 0.755
Schistosoma mansoni gamma-secretase subunit aph-1 0.0508 0.5452 0.6819
Schistosoma mansoni RAR-like nuclear receptor 0.0425 0.4462 0.5549
Brugia malayi photoreceptor-specific nuclear receptor 0.0425 0.4462 0.4462
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0163 0.1329 0.1532
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0425 0.4462 0.4462
Brugia malayi Steroid receptor seven-up type 2 0.0425 0.4462 0.4462
Echinococcus granulosus voltage dependent calcium channel 0.0105 0.0642 0.0651
Brugia malayi Presenilin family protein 0.0213 0.1928 0.1928
Loa Loa (eye worm) hypothetical protein 0.0187 0.1619 0.1619
Echinococcus multilocularis presenilin 0.0213 0.1928 0.23
Echinococcus multilocularis Nicastrin 0.0104 0.0623 0.0626
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0425 0.4462 0.4462
Entamoeba histolytica presenilin 1 peptidase, putative 0.0213 0.1928 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0858 0.9634 0.9634
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0425 0.4462 0.5549
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0213 0.1928 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0306 0.3042 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0163 0.1329 0.1532
Onchocerca volvulus Bile acid receptor homolog 0.0889 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.2515 0.2515
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Brugia malayi Presenilin-like protein At2g29900 0.0075 0.0274 0.0274
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0503 0.5398 0.675
Brugia malayi hypothetical protein 0.0075 0.0274 0.0274
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0187 0.1619 0.0334
Brugia malayi nuclear hormone receptor family member nhr-6 0.0163 0.1329 0.1329
Mycobacterium tuberculosis Probable oxidoreductase 0.0303 0.2997 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0889 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0105 0.0642 1
Loa Loa (eye worm) hypothetical protein 0.0425 0.4462 0.4462
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0262 0.2515 0.3053
Echinococcus multilocularis voltage dependent calcium channel 0.0503 0.5398 0.675
Schistosoma mansoni zinc finger protein 0.0163 0.1329 0.1532
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0425 0.4462 0.3613
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Loa Loa (eye worm) hypothetical protein 0.0093 0.049 0.049
Echinococcus multilocularis Nicastrin 0.0104 0.0623 0.0626
Loa Loa (eye worm) hypothetical protein 0.0262 0.2515 0.2515
Schistosoma mansoni retinoic acid receptor RXR 0.0527 0.5684 0.7116
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0425 0.4462 0.5549
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0163 0.1329 0.1329
Loa Loa (eye worm) nuclear hormone receptor 0.0163 0.1329 0.1329
Echinococcus granulosus voltage dependent calcium channel 0.0503 0.5398 0.675
Schistosoma mansoni voltage-gated cation channel 0.0503 0.5398 0.675
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0425 0.4462 0.4462
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Brugia malayi hypothetical protein 0.0075 0.0274 0.0274
Brugia malayi Presenilin spe-4 0.0075 0.0274 0.0274
Toxoplasma gondii hypothetical protein 0.0093 0.049 0.719
Schistosoma mansoni thyroid hormone receptor 0.0556 0.6022 0.755
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0135 0.0183
Schistosoma mansoni nuclear hormone receptor 0.0163 0.1329 0.1532
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0425 0.4462 0.4462
Brugia malayi Presenilin spe-4 0.0075 0.0274 0.0274
Echinococcus multilocularis gamma secretase subunit aph 1 0.0508 0.5452 0.6819
Loa Loa (eye worm) calcium channel 0.0503 0.5398 0.5398
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0425 0.4462 0.4462
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0262 0.2515 0.3053
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0425 0.4462 0.5549
Echinococcus multilocularis ecdysone induced protein 78C 0.0425 0.4462 0.5549
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0425 0.4462 0.4462
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0131 0.0942 0.1036
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0213 0.1928 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0163 0.1329 0.1532
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0425 0.4462 0.4462
Brugia malayi nuclear receptor RXR 0.0262 0.2515 0.2515
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0262 0.2515 0.3053
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0425 0.4462 0.4462
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0425 0.4462 0.4462
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0425 0.4462 0.5549
Brugia malayi nuclear receptor RXR 0.0163 0.1329 0.1329
Echinococcus granulosus gamma secretase subunit aph 1 0.0508 0.5452 0.6819
Schistosoma mansoni nuclear receptor nhr-48 0.0163 0.1329 0.1532
Brugia malayi Nuclear hormone receptor E75 0.0163 0.1329 0.1329
Trypanosoma brucei Aph-1 protein, putative 0.0198 0.1747 0.5598
Brugia malayi hypothetical protein 0.0104 0.0623 0.0623
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0306 0.3042 1
Brugia malayi nuclear receptor NHR-67 0.0163 0.1329 0.1329
Echinococcus multilocularis voltage dependent calcium channel 0.0503 0.5398 0.675
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0163 0.1329 0.1532
Brugia malayi hypothetical protein 0.0104 0.0623 0.0623
Brugia malayi nuclear hormone receptor family member odr-7 0.0163 0.1329 0.1329
Echinococcus granulosus Nuclear hormone receptor HR96 0.0163 0.1329 0.1532
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0425 0.4462 0.5549
Echinococcus granulosus ecdysone induced protein 78C 0.0425 0.4462 0.5549
Brugia malayi N-terminal motif family protein 0.0187 0.1619 0.1619
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0425 0.4462 0.4462
Schistosoma mansoni nuclear hormone receptor 0.0163 0.1329 0.1532
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0527 0.5684 0.7116
Onchocerca volvulus Protein ultraspiracle homolog 0.0425 0.4462 0.3613
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0425 0.4462 0.4462
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0213 0.1928 1
Schistosoma mansoni nuclear hormone receptor 0.0425 0.4462 0.5549
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0214 0.1934 0.2308
Echinococcus multilocularis microtubule associated protein 2 0.0716 0.7933 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.1329 0.1329
Brugia malayi hypothetical protein 0.0262 0.2515 0.2515
Loa Loa (eye worm) nuclear receptor NHR-67 0.0163 0.1329 0.1329
Loa Loa (eye worm) presenilin spe-4 0.0075 0.0274 0.0274

Activities

Activity type Activity value Assay description Source Reference
EC20 (functional) = 56 ng ml-1 Relative ability to increase cholinergically mediated contractions in isolated ileum of guinea pig ChEMBL. 8459397
EC20 (functional) = 56 ng ml-1 Relative ability to increase cholinergically mediated contractions in isolated ileum of guinea pig ChEMBL. 8459397
LAD (functional) = 0.05 mg kg-1 Tested against rhythmic contractile activity in a Heidenhain pouch dog preparation ChEMBL. 8459397

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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