TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.456 | Formula: C21H30Cl2F2N4O2S
H donors: 0 H acceptors: 3 LogP: 6.04 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCCCCc1cc(Cl)c(c(c1)Cl)S(=O)(=O)N(c1c(C)nn(c1C)C)C(F)F)C
InChi: 1S/C21H30Cl2F2N4O2S/c1-14-19(15(2)28(5)26-14)29(21(24)25)32(30,31)20-17(22)12-16(13-18(20)23)10-8-6-7-9-11-27(3)4/h12-13,21H,6-11H2,1-5H3
InChiKey: SIBIDHDLSNTISO-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	N-myristoyltransferase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Plasmodium knowlesi	glycylpeptide N-tetradecanoyltransferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Plasmodium berghei	glycylpeptide N-tetradecanoyltransferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Trypanosoma brucei	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Giardia lamblia	CDC72	Get druggable targets OG5_127597	All targets in OG5_127597
Trichomonas vaginalis	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Leishmania major	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Neospora caninum	hypothetical protein	Get druggable targets OG5_127597	All targets in OG5_127597
Trypanosoma cruzi	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Theileria parva	N-myristoyltransferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Leishmania donovani	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Brugia malayi	N-myristoyltransferase 2	Get druggable targets OG5_127597	All targets in OG5_127597
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Candida albicans	myristoyl-CoA:protein N-myristoyltransferase that is capable of functional substitution for S. cerevisiae NMT1 (YLR195C)	Get druggable targets OG5_127597	All targets in OG5_127597
Cryptosporidium parvum	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Loa Loa (eye worm)	N-myristoyltransferase 2	Get druggable targets OG5_127597	All targets in OG5_127597
Trypanosoma brucei gambiense	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Leishmania mexicana	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Leishmania infantum	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Leishmania braziliensis	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Schistosoma japonicum	ko:K00671 glycylpeptide N-tetradecanoyltransferase [EC2.3.1.97], putative	Get druggable targets OG5_127597	All targets in OG5_127597
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Cryptosporidium hominis	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Schistosoma mansoni	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Candida albicans	myristoyl-CoA:protein N-myristoyltransferase that is capable of functional substitution for S. cerevisiae NMT1 (YLR195C)	Get druggable targets OG5_127597	All targets in OG5_127597
Trypanosoma brucei	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Plasmodium yoelii	N-myristoyltransferase	Get druggable targets OG5_127597	All targets in OG5_127597
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597
Babesia bovis	myristoyl-CoA:protein N-myristoyltransferase, N-terminal domain containing protein	Get druggable targets OG5_127597	All targets in OG5_127597
Trypanosoma cruzi	N-myristoyl transferase, putative	Get druggable targets OG5_127597	All targets in OG5_127597

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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Echinococcus granulosus	cathepsin b	0.0320011	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0320011	1	1
Loa Loa (eye worm)	cysteine protease	0.00780381	0.116617	0.0825758
Brugia malayi	cathepsin B-like cysteine proteinase	0.0320011	1	1
Entamoeba histolytica	cysteine protease, putative	0.00780381	0.116617	0.188027
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00780381	0.116617	0.116617
Entamoeba histolytica	cysteine proteinase, putative	0.00562585	0.0371055	0.0598267
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Onchocerca volvulus		0.00780381	0.116617	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00780381	0.116617	0.116617
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.0215982	0.620217	0.620217
Echinococcus granulosus	cathepsin b	0.0320011	1	1
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0215982	0.620217	0.620217
Schistosoma mansoni	cathepsin F (C01 family)	0.00780381	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0145891	0.36433	0.587424
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0320011	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.00780381	0.116617	0.188027
Entamoeba histolytica	cysteine proteinase, putative	0.00780381	0.116617	0.188027
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00780381	0.116617	0.0825758
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Echinococcus multilocularis	cathepsin L cysteine protease	0.00780381	0.116617	0.116617
Echinococcus multilocularis	cathepsin L cysteine protease	0.00780381	0.116617	0.116617
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0145891	0.36433	0.36433
Brugia malayi	Cathepsin L-like precursor	0.00780381	0.116617	0.116617
Echinococcus multilocularis	cathepsin b	0.0320011	1	1
Schistosoma mansoni	N-myristoyltransferase	0.0215982	0.620217	0.620217
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Echinococcus granulosus	cathepsin l1	0.00780381	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.00780381	0.116617	0.188027
Giardia lamblia	CDC72	0.0215982	0.620217	1
Onchocerca volvulus		0.00780381	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Trypanosoma cruzi	cysteine peptidase, putative	0.00780381	0.116617	0.116617
Loa Loa (eye worm)	cathepsin B	0.0145891	0.36433	0.339835
Echinococcus multilocularis	cathepsin b	0.0320011	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Trypanosoma cruzi	cruzipain precursor, putative	0.00780381	0.116617	0.116617
Leishmania major	N-myristoyl transferase, putative	0.0215982	0.620217	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Onchocerca volvulus	Cathepsin F homolog	0.00780381	0.116617	1
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0215982	0.620217	1
Brugia malayi	Cathepsin L-like precursor	0.00780381	0.116617	0.116617
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.0215982	0.620217	1
Entamoeba histolytica	cysteine proteinase, putative	0.00780381	0.116617	0.188027
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0320011	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Onchocerca volvulus		0.00780381	0.116617	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0145891	0.36433	0.491885
Trypanosoma cruzi	cysteine peptidase, putative	0.00780381	0.116617	0.116617
Schistosoma mansoni	cathepsin F (C01 family)	0.00780381	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00562585	0.0371055	0.0598267
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Onchocerca volvulus		0.00780381	0.116617	1
Brugia malayi	Cathepsin L-like precursor	0.00562585	0.0371055	0.0371055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00562585	0.0371055	0.0371055
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0320011	1	1
Brugia malayi	Cathepsin L-like precursor	0.00780381	0.116617	0.116617
Schistosoma mansoni	cathepsin F (C01 family)	0.00562585	0.0371055	0.0371055
Trypanosoma brucei	N-myristoyl transferase, putative	0.0215982	0.620217	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00780381	0.116617	0.0825758
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Echinococcus multilocularis	cysteine protease	0.00780381	0.116617	0.116617
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Onchocerca volvulus		0.00780381	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Onchocerca volvulus		0.00780381	0.116617	1
Loa Loa (eye worm)	hypothetical protein	0.0320011	1	1
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.0215982	0.620217	0.620217
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Echinococcus granulosus	cathepsin l1	0.00562585	0.0371055	0.0371055
Loa Loa (eye worm)	N-myristoyltransferase 2	0.0215982	0.620217	0.605582
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00780381	0.116617	0.116617
Brugia malayi	Cathepsin L-like precursor	0.00562585	0.0371055	0.0371055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00780381	0.116617	0.188027
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0320011	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Onchocerca volvulus	Cathepsin L homolog	0.00780381	0.116617	1
Brugia malayi	Cathepsin L-like precursor	0.00780381	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00780381	0.116617	0.188027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00780381	0.116617	0.188027
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0145891	0.36433	0.36433
Trypanosoma cruzi	cysteine peptidase, putative	0.00780381	0.116617	0.116617
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.0215982	0.620217	1
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.0215982	0.620217	1
Onchocerca volvulus	Cathepsin L homolog	0.00780381	0.116617	1
Brugia malayi	Papain family cysteine protease containing protein	0.00780381	0.116617	0.116617
Plasmodium vivax	vivapain-2	0.00780381	0.116617	0.188027
Plasmodium vivax	vivapain-2	0.00780381	0.116617	0.188027
Toxoplasma gondii	cathepsin B	0.0145891	0.36433	1
Brugia malayi	Cathepsin L-like precursor	0.00780381	0.116617	0.116617
Echinococcus multilocularis	cysteine protease	0.00780381	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00780381	0.116617	0.188027
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Loa Loa (eye worm)	fibroinase	0.00780381	0.116617	0.0825758
Loa Loa (eye worm)	hypothetical protein	0.00780381	0.116617	0.0825758
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0145891	0.36433	0.587424
Brugia malayi	Cathepsin L-like precursor	0.00780381	0.116617	0.116617
Plasmodium falciparum	cysteine proteinase falcipain 3	0.00780381	0.116617	0.188027
Onchocerca volvulus		0.00780381	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00562585	0.0371055	0.0598267
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Brugia malayi	N-myristoyltransferase 2	0.0215982	0.620217	0.620217
Trypanosoma brucei	N-myristoyltransferase	0.0215982	0.620217	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Brugia malayi	cathepsin L-like precursor	0.00562585	0.0371055	0.0371055
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00780381	0.116617	0.116617
Trypanosoma cruzi	cysteine peptidase, putative	0.00780381	0.116617	0.116617
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0215982	0.620217	0.620217
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00780381	0.116617	0.188027
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00562585	0.0371055	0.0371055
Loa Loa (eye worm)	ctsf protein	0.00780381	0.116617	0.0825758
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0141908	0.349791	0.563982

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 3.7 ml/min/g	Intrinsic clearance in CD1 mouse liver microsomes at 0.5 uM in presence of NADPH incubated for 3 to 30 mins by UPLC-MS/MS method	ChEMBL.	25412409
EC50 (functional)	= 0.002 uM	Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 infected in human MRC5 cells assessed as reduction cell viability incubated for 69 hrs by rezasurin dye based assay	ChEMBL.	25412409
EC50 (ADMET)	= 0.65 uM	Antiproliferative activity against human MRC5 cells assessed as reduction cell viability incubated for 69 hrs by rezasurin dye based assay	ChEMBL.	25412409
IC50 (binding)	= 0.008 uM	Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay	ChEMBL.	25412409

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Homo sapiens	ChEMBL23	25412409
Trypanosoma brucei gambiense		25412409
Trypanosoma brucei	ChEMBL23	25412409

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: CHEMBL3358122

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 948120