TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.403 | Formula: C17H18N2OS
H donors: 1 H acceptors: 3 LogP: 5.38 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCC(c1ccc(cc1)Sc1cnc(c(c1)C#N)O)(C)C
InChi: 1S/C17H18N2OS/c1-4-17(2,3)13-5-7-14(8-6-13)21-15-9-12(10-18)16(20)19-11-15/h5-9,11H,4H2,1-3H3,(H,19,20)
InChiKey: PAHSPAOJQGRWMK-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	myeloid cell leukemia 1	Starlite/ChEMBL	References

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0438	0.2246	0.2246
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0438	0.2246	1
Onchocerca volvulus		0.0438	0.2246	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.042	0.2035	0.2035
Toxoplasma gondii	cathepsin CPL	0.0438	0.2246	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0971	0.8302	0.8302
Brugia malayi	Cathepsin L-like precursor	0.0438	0.2246	0.2246
Schistosoma mansoni	cathepsin F (C01 family)	0.0438	0.2246	0.2246
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.112	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Onchocerca volvulus		0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Echinococcus multilocularis	cysteine protease	0.0438	0.2246	0.2246
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0438	0.2246	0.1649
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Giardia lamblia	Cathepsin B precursor	0.042	0.2035	0.5
Leishmania major	cathepsin L-like protease	0.0438	0.2246	0.0271
Giardia lamblia	Cathepsin B precursor	0.042	0.2035	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0438	0.2246	0.2246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Brugia malayi	Cathepsin L-like precursor	0.0304	0.0715	0.0715
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Onchocerca volvulus	Cathepsin F homolog	0.0438	0.2246	1
Brugia malayi	Cathepsin L-like precursor	0.0438	0.2246	0.2246
Leishmania major	cathepsin L-like protease	0.0438	0.2246	0.0271
Echinococcus multilocularis	cathepsin b	0.112	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.112	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.112	1	1
Echinococcus granulosus	cathepsin b	0.112	1	1
Echinococcus granulosus	cathepsin l1	0.0438	0.2246	0.2246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Echinococcus granulosus	cathepsin b	0.112	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Onchocerca volvulus		0.0438	0.2246	1
Brugia malayi	Cathepsin L-like precursor	0.0304	0.0715	0.0715
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Leishmania major	cathepsin L-like protease	0.1105	0.9833	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0438	0.2246	0.2246
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Leishmania major	cathepsin L-like protease	0.1105	0.9833	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0304	0.0715	0.0715
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1105	0.9833	0.9833
Echinococcus granulosus	cathepsin l1	0.0304	0.0715	0.0715
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.112	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Loa Loa (eye worm)	hypothetical protein	0.112	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.112	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0438	0.2246	0.2246
Brugia malayi	Cathepsin L-like precursor	0.0438	0.2246	0.2246
Onchocerca volvulus	Cathepsin L homolog	0.0438	0.2246	1
Loa Loa (eye worm)	ctsf protein	0.0438	0.2246	0.1649
Giardia lamblia	Cathepsin B precursor	0.042	0.2035	0.5
Echinococcus multilocularis	cathepsin b	0.112	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0438	0.2246	0.1649
Leishmania major	cysteine peptidase A (CPA)	0.0438	0.2246	0.0271
Trypanosoma cruzi	cruzipain precursor, putative	0.1105	0.9833	0.9833
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Onchocerca volvulus		0.0438	0.2246	1
Entamoeba histolytica	cysteine protease, putative	0.0438	0.2246	1
Loa Loa (eye worm)	cysteine protease	0.0438	0.2246	0.1649
Loa Loa (eye worm)	cathepsin B	0.042	0.2035	0.1422
Onchocerca volvulus		0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0438	0.2246	1
Onchocerca volvulus	Cathepsin L homolog	0.0438	0.2246	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0438	0.2246	1
Brugia malayi	Cathepsin L-like precursor	0.0438	0.2246	0.2246
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0438	0.2246	0.2246
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.042	0.2035	0.2035
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0438	0.2246	0.2246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0304	0.0715	0.0715
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Entamoeba histolytica	cysteine proteinase, putative	0.0304	0.0715	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.1105	0.9833	0.9833
Leishmania major	cathepsin L-like protease	0.0438	0.2246	0.0271
Plasmodium vivax	vivapain-2	0.0438	0.2246	1
Echinococcus multilocularis	cysteine protease	0.0438	0.2246	0.2246
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Entamoeba histolytica	cysteine proteinase, putative	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Entamoeba histolytica	cysteine proteinase, putative	0.0438	0.2246	1
Onchocerca volvulus		0.0438	0.2246	1
Brugia malayi	Cathepsin L-like precursor	0.0438	0.2246	0.2246
Schistosoma mansoni	cathepsin F (C01 family)	0.0438	0.2246	0.2246
Trypanosoma brucei	cysteine peptidase C (CPC)	0.042	0.2035	0.2069
Loa Loa (eye worm)	fibroinase	0.0438	0.2246	0.1649
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0438	0.2246	0.2246
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0438	0.2246	1
Brugia malayi	Papain family cysteine protease containing protein	0.0438	0.2246	0.2246
Leishmania major	cathepsin L-like protease	0.0438	0.2246	0.0271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0304	0.0715	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0438	0.2246	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1105	0.9833	0.9833
Onchocerca volvulus		0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.042	0.2035	0.9059
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Loa Loa (eye worm)	hypothetical protein	0.0438	0.2246	0.1649
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0304	0.0715	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0773	0.6056	0.6056
Leishmania major	cathepsin L-like protease	0.1105	0.9833	1
Plasmodium vivax	vivapain-2	0.0438	0.2246	1
Brugia malayi	cathepsin L-like precursor	0.0304	0.0715	0.0715
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1105	0.9833	1
Leishmania major	cathepsin L-like protease	0.0438	0.2246	0.0271
Brugia malayi	Cathepsin L-like precursor	0.0438	0.2246	0.2246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0438	0.2246	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 177.5 uM	Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay	ChEMBL.	23314054
Ki (binding)	= 7.09 uM	Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay	ChEMBL.	23314054

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

ChEMBL: CHEMBL2314377

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1741735