TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 559.206 | Formula: C30H43ClN4O2S
H donors: 2 H acceptors: 0 LogP: 7.36 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: N=C(c1ccc(cc1)OCCSCCOc1ccc(cc1)C(=N)NC1CCCCC1)NC1CCCCC1.Cl
InChi: 1S/C30H42N4O2S.ClH/c31-29(33-25-7-3-1-4-8-25)23-11-15-27(16-12-23)35-19-21-37-22-20-36-28-17-13-24(14-18-28)30(32)34-26-9-5-2-6-10-26;/h11-18,25-26H,1-10,19-22H2,(H2,31,33)(H2,32,34);1H
InChiKey: SLFOZWHGYJZOQD-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

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calpain family protein 1	0.0057	0.9322	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.5936	0.6367
Brugia malayi	Cathepsin L-like precursor	0.0029	0.2107	0.226
Brugia malayi	Cathepsin L-like precursor	0.0044	0.5936	0.6367
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0023	0.032	0.032
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.5936	1
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Onchocerca volvulus		0.0035	0.3676	0.4098
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0029	0.2107	0.226
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0023	0.032	0.0539
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0044	0.5936	1
Onchocerca volvulus		0.0044	0.5936	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.032	0.0539
Loa Loa (eye worm)	cysteine protease	0.0044	0.5936	0.6367
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.2107	0.226
Onchocerca volvulus		0.0044	0.5936	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0029	0.2107	0.3549
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0059	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.2107	0.3182
Echinococcus granulosus	cathepsin L	0.0023	0.032	0.032
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.3676	0.3943
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Echinococcus multilocularis	cysteine protease	0.0044	0.5936	0.5936
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Loa Loa (eye worm)	calpain family protein 1	0.0057	0.9322	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.5936	1
Plasmodium vivax	unspecified product	0.0023	0.032	0.0539
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.5936	0.6367
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0023	0.032	0.032
Trypanosoma cruzi	cysteine protease, putative	0.0023	0.032	0.0539
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0059	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.2107	0.226
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.5936	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Echinococcus granulosus	cathepsin l1	0.0029	0.2107	0.2107
Echinococcus multilocularis	calpain A	0.0059	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.032	0.0539
Echinococcus granulosus	cathepsin l1	0.0044	0.5936	0.5936
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.5936	0.6367
Loa Loa (eye worm)	calpain family protein 1	0.0042	0.5373	0.5764
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0059	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.5936	0.6367
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Onchocerca volvulus		0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.5373	0.5764
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.5936	0.5936
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.5936	0.5936
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.5936	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.5936	0.6367
Loa Loa (eye worm)	hypothetical protein	0.005	0.7625	0.8179
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.5936	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Plasmodium vivax	vivapain-1	0.0023	0.032	0.0539
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.5936	0.6367
Echinococcus multilocularis	cysteine protease	0.0044	0.5936	0.5936
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0023	0.032	0.032
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.5936	0.6367
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.5936	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.5936	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0059	1	1
Brugia malayi	calpain family protein 1	0.0057	0.9322	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.5936	0.5936
Brugia malayi	cathepsin L-like precursor	0.0029	0.2107	0.226
Echinococcus granulosus	cysteine protease	0.0023	0.032	0.032
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.5936	0.5936
Toxoplasma gondii	cathepsin CPL	0.0044	0.5936	0.5
Loa Loa (eye worm)	fibroinase	0.0044	0.5936	0.6367
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0023	0.032	0.0539
Onchocerca volvulus		0.0044	0.5936	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0023	0.032	0.032
Onchocerca volvulus		0.0044	0.5936	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.5936	1
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Leishmania major	cysteine peptidase A (CPA)	0.0044	0.5936	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.032	0.0539
Plasmodium vivax	vivapain-2	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.5936	0.5936
Onchocerca volvulus		0.0044	0.5936	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.5936	0.5936
Brugia malayi	Cathepsin L-like precursor	0.0029	0.2107	0.226
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.5936	1
Onchocerca volvulus		0.0044	0.5936	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.2107	0.2107
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.032	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0029	0.2107	0.226
Trypanosoma cruzi	cysteine proteinase, putative	0.0023	0.032	0.0539
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.5936	0.6367
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0057	0.9322	0.9322
Echinococcus multilocularis	cathepsin L	0.0023	0.032	0.032
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.5936	1
Echinococcus multilocularis	calpain family protein 1, d	0.0042	0.5373	0.5373
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.5936	1
Entamoeba histolytica	cysteine protease, putative	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.2107	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.5936	1
Plasmodium vivax	vivapain-3	0.0023	0.032	0.0539
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.5936	0.5936
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.5936	0.5936
Loa Loa (eye worm)	hypothetical protein	0.0057	0.9322	1
Loa Loa (eye worm)	ctsf protein	0.0044	0.5936	0.6367
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.5936	0.6367
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.2107	0.3182
Plasmodium vivax	vivapain-2	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.5936	1
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.032	0.0343
Leishmania major	cathepsin L-like protease	0.0044	0.5936	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 12.3 %	Cytotoxicity against human HeLa cells assessed as cell viability at 200 ug/ml after 72 hrs by MTT assay	ChEMBL.	24830598
IC50 (ADMET)	> 100 ug ml-1	Cytotoxicity against human A549 cells assessed as inhibition of cell viability after 48 hrs by MTT assay	ChEMBL.	24830598
MIC (functional)	= 0.0032 umol/ml	Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition by M7-A6 method	ChEMBL.	24830598
MIC (functional)	= 0.024 umol/ml	Antifungal activity against Saccharomyces cerevisiae ATCC 9763 assessed as growth inhibition by M7-A6 method	ChEMBL.	24830598
MIC (functional)	= 0.1 umol/ml	Antibacterial activity against Escherichia coli ATCC 8739 assessed as growth inhibition by M7-A6 method	ChEMBL.	24830598

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: CHEMBL3287382

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1918033