Detailed information for compound 317607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.267 | Formula: C33H46ClN5O4S
  • H donors: 1 H acceptors: 4 LogP: 4.38 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCCC(CCC1)C(=O)N[C@H](C(=O)N1CCN(CC1)c1ccccc1N(S(=O)(=O)C)CC1CC1)Cc1ccc(cc1)Cl
  • InChi: 1S/C33H46ClN5O4S/c1-36-17-5-7-27(8-6-18-36)32(40)35-29(23-25-13-15-28(34)16-14-25)33(41)38-21-19-37(20-22-38)30-9-3-4-10-31(30)39(44(2,42)43)24-26-11-12-26/h3-4,9-10,13-16,26-27,29H,5-8,11-12,17-24H2,1-2H3,(H,35,40)/t29-/m1/s1
  • InChiKey: HSQGZPRAWMUBKQ-GDLZYMKVSA-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
Leishmania major dihydrofolate reductase-thymidylate synthase 0.032 0.5958 1
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Brugia malayi Cadherin domain containing protein 0.0147 0.0636 0.0636
Echinococcus multilocularis neurogenic locus notch protein 4 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Echinococcus multilocularis slit 2 protein 0.0147 0.0636 0.0636
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Loa Loa (eye worm) fibroinase 0.0214 0.2705 0.2705
Onchocerca volvulus 0.0147 0.0636 0.2047
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0214 0.2705 0.2705
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0227 0.3105 0.3105
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Trypanosoma cruzi cysteine peptidase, putative 0.0214 0.2705 0.2198
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Onchocerca volvulus Cathepsin L homolog 0.0214 0.2705 0.8713
Schistosoma mansoni notch 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Brugia malayi cathepsin L-like precursor 0.0148 0.065 0.065
Schistosoma mansoni cathepsin F (C01 family) 0.0214 0.2705 0.2705
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Loa Loa (eye worm) Notch2 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0148 0.065 0.2094
Echinococcus multilocularis fibropellin Ia 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Onchocerca volvulus 0.0147 0.0636 0.2047
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Schistosoma mansoni cathepsin F (C01 family) 0.0214 0.2705 0.2705
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Echinococcus granulosus delta-like protein 1 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0214 0.2705 0.8713
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0214 0.2705 0.2705
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Schistosoma mansoni notch 0.0147 0.0636 0.0636
Brugia malayi Cathepsin L-like precursor 0.0148 0.065 0.065
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.5958 1
Echinococcus multilocularis protein jagged 2 0.0147 0.0636 0.0636
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Brugia malayi notch-like transmembrane receptor 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0214 0.2705 1
Brugia malayi Cathepsin L-like precursor 0.0148 0.065 0.065
Brugia malayi thymidylate synthase 0.0227 0.3105 0.3105
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Brugia malayi Muscle positioning protein 4 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Brugia malayi Calcium binding EGF domain containing protein 0.0147 0.0636 0.0636
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0451 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Schistosoma mansoni notch 0.0147 0.0636 0.0636
Echinococcus granulosus slit 2 protein 0.0147 0.0636 0.0636
Echinococcus granulosus notch 0.0147 0.0636 0.0636
Echinococcus multilocularis cathepsin b 0.0451 1 1
Onchocerca volvulus Slit protein homolog 0.0147 0.0636 0.2047
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Onchocerca volvulus 0.0214 0.2705 0.8713
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Loa Loa (eye worm) cysteine protease 0.0214 0.2705 0.2705
Echinococcus granulosus cathepsin l1 0.0214 0.2705 0.2705
Onchocerca volvulus Cathepsin F homolog 0.0214 0.2705 0.8713
Echinococcus granulosus cathepsin l1 0.0148 0.065 0.065
Trypanosoma cruzi cysteine peptidase, putative 0.0214 0.2705 0.2198
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0451 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0214 0.2705 0.2705
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Onchocerca volvulus Cathepsin L homolog 0.0214 0.2705 0.8713
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Echinococcus granulosus protein jagged 2 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Schistosoma mansoni cathepsin F (C01 family) 0.0148 0.065 0.065
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.032 0.5958 1
Giardia lamblia Cathepsin B precursor 0.0174 0.146 1
Echinococcus granulosus neurogenic locus protein delta 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0147 0.0636 0.2047
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Brugia malayi GCC2 and GCC3 family protein 0.0147 0.0636 0.0636
Echinococcus multilocularis neurogenic locus protein delta 0.0147 0.0636 0.0636
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Loa Loa (eye worm) ctsf protein 0.0214 0.2705 0.2705
Schistosoma mansoni notch 0.0147 0.0636 0.0636
Brugia malayi Papain family cysteine protease containing protein 0.0214 0.2705 0.2705
Echinococcus granulosus thymidylate synthase 0.0227 0.3105 0.3105
Brugia malayi Cathepsin L-like precursor 0.0214 0.2705 0.2705
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) notch protein 0.0147 0.0636 0.0636
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0147 0.0636 0.0636
Echinococcus granulosus cathepsin L cysteine proteinase 0.0214 0.2705 0.2705
Onchocerca volvulus 0.0214 0.2705 0.8713
Onchocerca volvulus 0.0147 0.0636 0.2047
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0174 0.146 0.0866
Echinococcus multilocularis neural cadherin 0.0147 0.0636 0.0636
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Echinococcus granulosus protein jagged 1 0.0147 0.0636 0.0636
Brugia malayi Cathepsin L-like precursor 0.0214 0.2705 0.2705
Echinococcus granulosus cathepsin l cysteine peptidase 0.0214 0.2705 0.2705
Brugia malayi Cathepsin L-like precursor 0.0214 0.2705 0.2705
Schistosoma mansoni notch 0.0147 0.0636 0.0636
Trypanosoma cruzi cysteine peptidase, putative 0.0214 0.2705 0.2198
Schistosoma mansoni notch 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Echinococcus multilocularis cathepsin b 0.0451 1 1
Brugia malayi Delta serrate ligand family protein 0.0147 0.0636 0.0636
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Brugia malayi Cathepsin L-like precursor 0.0214 0.2705 0.2705
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0214 0.2705 0.8713
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Schistosoma mansoni septate junction protein 0.0147 0.0636 0.0636
Echinococcus multilocularis neurogenic locus notch protein 0.0147 0.0636 0.0636
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) cathepsin B 0.0174 0.146 0.146
Entamoeba histolytica cysteine proteinase, putative 0.0214 0.2705 1
Echinococcus granulosus neural cadherin 0.0147 0.0636 0.0636
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0174 0.146 0.146
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Loa Loa (eye worm) hypothetical protein 0.0214 0.2705 0.2705
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.032 0.5958 0.5677
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0174 0.146 0.394
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0147 0.0636 0.2047
Loa Loa (eye worm) hypothetical protein 0.0451 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0227 0.3105 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0451 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Entamoeba histolytica cysteine protease, putative 0.0214 0.2705 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0214 0.2705 1
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0148 0.065 0.065
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Toxoplasma gondii cathepsin CPL 0.0214 0.2705 0.454
Giardia lamblia Cathepsin B precursor 0.0174 0.146 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0214 0.2705 0.2705
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Brugia malayi Calcium binding EGF domain containing protein 0.0147 0.0636 0.0636
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Mycobacterium ulcerans thymidylate synthase 0.0227 0.3105 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0214 0.2705 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0214 0.2705 0.2705
Echinococcus granulosus neurogenic locus notch protein 0.0147 0.0636 0.0636
Echinococcus granulosus neurogenic locus notch protein 0.0147 0.0636 0.0636
Schistosoma mansoni cell polarity protein 0.0147 0.0636 0.0636
Onchocerca volvulus Putative cubilin 0.0147 0.0636 0.2047
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Echinococcus multilocularis protein jagged 1 0.0147 0.0636 0.0636
Echinococcus granulosus protein jagged 2 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Echinococcus multilocularis fat cadherin tumor suppressor 0.0147 0.0636 0.0636
Loa Loa (eye worm) thymidylate synthase 0.0227 0.3105 0.3105
Onchocerca volvulus Neurogenic locus notch homolog 0.0147 0.0636 0.2047
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0227 0.3105 0.5
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768
Echinococcus granulosus protein jagged 1 0.0147 0.0636 0.0636
Brugia malayi Cathepsin L-like precursor 0.0214 0.2705 0.2705
Brugia malayi Cadherin domain containing protein 0.0147 0.0636 0.0636
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Echinococcus multilocularis cysteine protease 0.0214 0.2705 0.2705
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0451 1 1
Echinococcus multilocularis thymidylate synthase 0.0227 0.3105 0.3105
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0214 0.2705 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.032 0.5958 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0214 0.2705 0.2768
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0214 0.2705 0.8713
Echinococcus multilocularis neurogenic locus protein delta 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Schistosoma mansoni laminin gamma-3 chain 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0147 0.0636 0.0636
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0147 0.0636 0.2047
Echinococcus granulosus fibropellin Ia 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0214 0.2705 0.8713
Echinococcus multilocularis protein jagged 1 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0227 0.3105 1
Leishmania major cysteine peptidase A (CPA) 0.0214 0.2705 0.2768
Echinococcus multilocularis notch 0.0147 0.0636 0.0636
Echinococcus multilocularis cathepsin L cysteine protease 0.0214 0.2705 0.2705
Toxoplasma gondii EGF family domain-containing protein 0.0147 0.0636 0.1067
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0148 0.065 0.065
Trypanosoma cruzi cysteine peptidase, putative 0.0214 0.2705 0.2198
Schistosoma mansoni slit 0.0147 0.0636 0.0636
Echinococcus multilocularis cysteine protease 0.0214 0.2705 0.2705
Brugia malayi Calcium binding EGF domain containing protein 0.0147 0.0636 0.0636
Brugia malayi Cathepsin L-like cysteine proteinase 0.0148 0.065 0.065
Echinococcus granulosus neurogenic locus notch protein 4 0.0147 0.0636 0.0636
Echinococcus granulosus cathepsin b 0.0451 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.5958 1
Entamoeba histolytica cysteine proteinase, putative 0.0214 0.2705 1
Trypanosoma cruzi cruzipain precursor, putative 0.0214 0.2705 0.2198
Brugia malayi Cathepsin L-like precursor 0.0214 0.2705 0.2705
Brugia malayi EGF-like domain containing protein 0.0147 0.0636 0.0636
Onchocerca volvulus 0.0214 0.2705 0.8713
Echinococcus granulosus cathepsin b 0.0451 1 1
Giardia lamblia Cathepsin B precursor 0.0174 0.146 1
Echinococcus multilocularis neurogenic locus notch protein 0.0147 0.0636 0.0636
Loa Loa (eye worm) hypothetical protein 0.0148 0.065 0.065
Schistosoma mansoni hypothetical protein 0.0147 0.0636 0.0636
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0451 1 1
Toxoplasma gondii cathepsin B 0.0174 0.146 0.245
Leishmania major cathepsin L-like protease 0.0214 0.2705 0.2768

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12 nM Effective concentration determined against melanocortin-4 receptor ChEMBL. 15745810
IC50 (binding) = 120 nM In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]-NDP-MSH as radioligand ChEMBL. 15745810

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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