Detailed information for compound 1850642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.626 | Formula: C26H26N2O4S2
  • H donors: 0 H acceptors: 3 LogP: 4.62 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCCCCN1C(=S)S/C(=C\2/c3ccccc3N(C2=O)Cc2ccc(cc2)C)/C1=O
  • InChi: 1S/C26H26N2O4S2/c1-17-11-13-18(14-12-17)16-28-20-9-6-5-8-19(20)22(24(28)30)23-25(31)27(26(33)34-23)15-7-3-4-10-21(29)32-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3/b23-22-
  • InChiKey: WJNYWSZNBKXDOA-FCQUAONHSA-N  


Substructure search Similarity search

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 0.0015 0.0147 0.0446
Onchocerca volvulus 0.0012 0.0082 0.0409
Onchocerca volvulus 0.0012 0.0082 0.0409
Schistosoma mansoni amyloid beta A4 protein related 0.0058 0.1045 0.1045
Trypanosoma cruzi cysteine peptidase, putative 0.0045 0.0775 0.1979
Brugia malayi hypothetical protein 0.0075 0.1388 0.4217
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0031 0.0486 0.1259
Onchocerca volvulus Cathepsin F homolog 0.0012 0.0082 0.0409
Brugia malayi Cathepsin L-like precursor 0.0012 0.0082 0.0248
Entamoeba histolytica hypothetical protein 0.0031 0.0478 0.9849
Echinococcus granulosus inositol monophosphatase 1 0.0031 0.0486 0.0486
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Loa Loa (eye worm) hypothetical protein 0.0139 0.2726 0.8283
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.005 0.0865 0.1224
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Echinococcus multilocularis inositol monophosphatase 1 0.0031 0.0486 0.0407
Trypanosoma brucei protein kinase, putative 0.0167 0.329 0.9055
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Schistosoma mansoni microtubule-associated protein tau 0.049 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0031 0.0478 0.0478
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0021 0.0267 0.081
Echinococcus multilocularis mitogen activated protein kinase 0.0167 0.329 0.3235
Echinococcus multilocularis muscleblind protein 1 0.0139 0.2726 0.2666
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Brugia malayi Inositol-1 0.0031 0.0486 0.1476
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0082 0.1528 0.1528
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0031 0.0486 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0147 0.0446
Onchocerca volvulus Cathepsin L homolog 0.0012 0.0082 0.0409
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0031 0.0486 0.5
Brugia malayi hypothetical protein 0.0031 0.0478 0.1454
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0028 0.0417 1
Onchocerca volvulus Huntingtin homolog 0.0104 0.1994 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Schistosoma mansoni hypothetical protein 0.0158 0.3114 0.3114
Toxoplasma gondii hypothetical protein 0.0015 0.0147 0.0203
Entamoeba histolytica cysteine protease, putative 0.0012 0.0082 0.1679
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0167 0.329 0.9164
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Schistosoma mansoni cathepsin F (C01 family) 0.0012 0.0082 0.0082
Loa Loa (eye worm) cysteine protease 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Loa Loa (eye worm) hypothetical protein 0.0139 0.2726 0.8283
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0031 0.0478 0.0478
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0035 0.0553 0.0553
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0031 0.0486 0.1154
Brugia malayi Cathepsin L-like precursor 0.0012 0.0082 0.0248
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.329 0.329
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0012 0.0082 0.0248
Onchocerca volvulus 0.0012 0.0082 0.0409
Trypanosoma cruzi cysteine peptidase, putative 0.0045 0.0775 0.1979
Trypanosoma cruzi cruzipain precursor, putative 0.0045 0.0775 0.1979
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.3583 1
Echinococcus multilocularis voltage dependent calcium channel 0.0082 0.1528 0.1459
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0082 0.1528 0.1459
Entamoeba histolytica cysteine proteinase, putative 0.0012 0.0082 0.1679
Trichomonas vaginalis CMGC family protein kinase 0.0167 0.329 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0167 0.329 0.9164
Leishmania major cathepsin L-like protease 0.0045 0.0775 0.1979
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Entamoeba histolytica hypothetical protein 0.0031 0.0478 0.9849
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0167 0.329 0.9164
Echinococcus granulosus geminin 0.0158 0.3114 0.3114
Echinococcus multilocularis voltage dependent calcium channel 0.0082 0.1528 0.1459
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0031 0.0486 0.1154
Loa Loa (eye worm) inositol-1 0.0031 0.0486 0.1476
Brugia malayi Papain family cysteine protease containing protein 0.0012 0.0082 0.0248
Entamoeba histolytica cysteine proteinase, putative 0.0012 0.0082 0.1679
Brugia malayi hypothetical protein 0.0056 0.0998 0.3032
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trypanosoma brucei hypothetical protein, conserved 0.0181 0.3583 1
Echinococcus granulosus voltage dependent calcium channel 0.0017 0.0189 0.0189
Brugia malayi abnormal cell lineage protein 10 (Protein lin-10), putative 0.0052 0.0917 0.2788
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Loa Loa (eye worm) hypothetical protein 0.0104 0.1994 0.6058
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Brugia malayi Cathepsin L-like precursor 0.0012 0.0082 0.0248
Brugia malayi Cathepsin L-like precursor 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0167 0.329 1
Schistosoma mansoni eyes absent homolog 0.0075 0.1388 0.1388
Toxoplasma gondii transporter, cation channel family protein 0.0017 0.0189 0.0336
Leishmania major cathepsin L-like protease 0.0045 0.0775 0.1979
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Loa Loa (eye worm) hypothetical protein 0.0075 0.1388 0.4217
Echinococcus multilocularis geminin 0.0158 0.3114 0.3057
Echinococcus granulosus citrate lyase subunit beta protein 0.0021 0.0267 0.0267
Onchocerca volvulus 0.0012 0.0082 0.0409
Loa Loa (eye worm) voltage-dependent calcium channel 0.0017 0.0189 0.0576
Loa Loa (eye worm) hypothetical protein 0.0017 0.0189 0.0576
Loa Loa (eye worm) hypothetical protein 0.0104 0.1994 0.6058
Giardia lamblia Kinase, CMGC MAPK 0.0167 0.329 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0021 0.0267 0.0528
Echinococcus granulosus muscleblind protein 0.0139 0.2726 0.2726
Brugia malayi Muscleblind-like protein 0.0139 0.2726 0.8283
Brugia malayi MAP kinase sur-1 0.0167 0.329 1
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.3583 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0031 0.0478 0.04
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Loa Loa (eye worm) fibroinase 0.0012 0.0082 0.0248
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0167 0.329 0.9164
Echinococcus multilocularis sodium channel protein 0.0035 0.0553 0.0476
Schistosoma mansoni hypothetical protein 0.0158 0.3114 0.3114
Echinococcus granulosus cathepsin l cysteine peptidase 0.0012 0.0082 0.0082
Echinococcus multilocularis citrate lyase subunit beta protein 0.0021 0.0267 0.0187
Schistosoma mansoni cathepsin F (C01 family) 0.0012 0.0082 0.0082
Schistosoma mansoni voltage-gated cation channel 0.0082 0.1528 0.1528
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0082 0.1528 0.1528
Leishmania major hypothetical protein, conserved 0.0181 0.3583 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0167 0.329 0.9164
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Trypanosoma cruzi cysteine peptidase, putative 0.0045 0.0775 0.1979
Trichomonas vaginalis inositol monophosphatase, putative 0.0031 0.0486 0.1476
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0082 0.1528 0.1528
Loa Loa (eye worm) hypothetical protein 0.0056 0.0998 0.3032
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0031 0.0486 0.1154
Loa Loa (eye worm) X11 protein 0.0058 0.1045 0.3176
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0082 0.1528 0.4644
Plasmodium falciparum cysteine proteinase falcipain 3 0.0012 0.0082 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0031 0.0486 0.1476
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0082 0.1528 0.1459
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0082 0.1528 0.1528
Brugia malayi hypothetical protein 0.0104 0.1994 0.6058
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0021 0.0267 0.0528
Loa Loa (eye worm) ctsf protein 0.0012 0.0082 0.0248
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Entamoeba histolytica hypothetical protein 0.0031 0.0478 0.9849
Echinococcus multilocularis muscleblind protein 0.0139 0.2726 0.2666
Schistosoma mansoni inositol monophosphatase 0.0031 0.0486 0.0486
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0012 0.0082 0.5
Echinococcus multilocularis amyloid beta A4 protein 0.0058 0.1045 0.0972
Plasmodium vivax vivapain-2 0.0012 0.0082 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0021 0.0267 0.0528
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Schistosoma mansoni inositol monophosphatase 0.0031 0.0486 0.0486
Onchocerca volvulus 0.0012 0.0082 0.0409
Loa Loa (eye worm) hypothetical protein 0.0012 0.0082 0.0248
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0031 0.0486 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Brugia malayi Cathepsin L-like precursor 0.0012 0.0082 0.0248
Echinococcus granulosus mitogen activated protein kinase 3 0.0167 0.329 0.329
Trypanosoma cruzi major cysteine proteinase, putative 0.0036 0.0573 0.1405
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0012 0.0082 0.5
Echinococcus granulosus amyloid beta A4 protein 0.0058 0.1045 0.1045
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0082 0.1528 0.1528
Onchocerca volvulus Cathepsin L homolog 0.0012 0.0082 0.0409
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0031 0.0486 0.1476
Echinococcus granulosus mitogen activated protein kinase 0.0167 0.329 0.329
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0012 0.0082 0.0248
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0012 0.0082 0.0248
Echinococcus multilocularis microtubule associated protein 2 0.049 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0082 0.1528 0.1459
Onchocerca volvulus 0.0012 0.0082 0.0409
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0041 0.0693 0.1746
Loa Loa (eye worm) hypothetical protein 0.0082 0.1528 0.4644
Plasmodium vivax vivapain-2 0.0012 0.0082 0.5
Loa Loa (eye worm) calcium channel 0.0082 0.1528 0.4644
Trichomonas vaginalis CMGC family protein kinase 0.0167 0.329 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0167 0.329 0.9164
Loa Loa (eye worm) hypothetical protein 0.0075 0.1388 0.4217
Onchocerca volvulus Huntingtin homolog 0.0104 0.1994 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.005 0.0865 0.2237
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0012 0.0082 0.0248
Trichomonas vaginalis CMGC family protein kinase 0.0167 0.329 1
Leishmania major cathepsin L-like protease 0.0045 0.0775 0.1979
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0028 0.0417 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0775 0.0933
Trichomonas vaginalis CMGC family protein kinase 0.0167 0.329 1
Entamoeba histolytica hypothetical protein 0.0031 0.0478 0.9849
Onchocerca volvulus 0.0012 0.0082 0.0409
Echinococcus multilocularis mitogen activated protein kinase 3 0.0167 0.329 0.3235
Echinococcus granulosus cathepsin L cysteine proteinase 0.0012 0.0082 0.0082
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0082 0.1528 0.1459
Echinococcus granulosus cathepsin l1 0.0012 0.0082 0.0082
Echinococcus granulosus voltage dependent calcium channel 0.0082 0.1528 0.1528
Schistosoma mansoni hypothetical protein 0.0031 0.0478 0.0478
Brugia malayi Cathepsin L-like precursor 0.0012 0.0082 0.0248
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0167 0.329 0.9055
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0167 0.329 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 5 % Inhibition of KAT3B (965 to 1810) (unknown origin) using biotinylated histone H3 as substrate at 50 uM after 10 mins by TR-FRET analysis relative to control ChEMBL. No reference
Inhibition (binding) = 6 % Inhibition of KAT2A (362 to 837) (unknown origin) using biotinylated histone H3 as substrate at 50 uM after 10 mins by TR-FRET analysis relative to control ChEMBL. No reference
Inhibition (binding) = 8 % Inhibition of human recombinant N-terminal His-tagged PCAF histone acetyltransferase catalytic domain expressed in Escherichia coli BL21 D3 using biotinylated histone H3 as substrate at 50 uM after 10 mins by TR-FRET analysis relative to control ChEMBL. No reference
Inhibition (binding) = 25 % Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate at 50 uM after 10 mins by TR-FRET analysis relative to control ChEMBL. No reference

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

No literature references available for this target.

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