TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1048.28 | Formula: C36H53ClN7O19P3S
H donors: 9 H acceptors: 15 LogP: -2.56 Rotable bonds: 31
Rule of 5 violations (Lipinski): 4
SMILES: O=C(NCCSC(=O)[C@@]1(CCCCCCOc2ccc(cc2)Cl)CO1)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1nncc2N)O)O)(C)C)O
InChi: 1S/C36H53ClN7O19P3S/c1-35(2,30(47)32(48)40-13-11-26(45)39-14-16-67-34(49)36(20-58-36)12-5-3-4-6-15-57-23-9-7-22(37)8-10-23)19-60-66(55,56)63-65(53,54)59-18-25-29(62-64(50,51)52)28(46)33(61-25)44-21-41-27-24(38)17-42-43-31(27)44/h7-10,17,21,25,28-30,33,46-47H,3-6,11-16,18-20H2,1-2H3,(H2,38,43)(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,50,51,52)/t25-,28-,29-,30+,33-,36-/m1/s1
InChiKey: QDAQPYPQMRYPHZ-LPXPRPMKSA-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
Rattus norvegicus	Carnitine palmitoyltransferase 1A	Starlite/ChEMBL	References
Rattus norvegicus	Carnitine palmitoyltransferase 1B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	Get druggable targets OG5_129191	All targets in OG5_129191
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129191	All targets in OG5_129191
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	Get druggable targets OG5_129191	All targets in OG5_129191
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	Get druggable targets OG5_129191	All targets in OG5_129191
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania donovani	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania mexicana	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania braziliensis	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania major	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Leishmania infantum	choline/Carnitine o-acyltransferase-like protein	Get druggable targets OG5_129191	All targets in OG5_129191
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	Get druggable targets OG5_129191	All targets in OG5_129191

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Carnitine palmitoyltransferase 1A	773 aa	758 aa	43.8 %
Candida albicans	similar to S. cerevisiae YAT2 putative carnitine O-acetyltransferase	Carnitine palmitoyltransferase 1A	773 aa	645 aa	25.6 %
Candida albicans	similar to S. cerevisiae YAT2 putative carnitine O-acetyltransferase	Carnitine palmitoyltransferase 1A	773 aa	645 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0826	0.0317
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0059	0.0826	0.0317
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0322	1	1
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0059	0.0826	0.0826
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0059	0.0826	0.0317
Plasmodium falciparum	cysteine proteinase falcipain 3	0.005	0.0525	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0055	0.0698	0.0465
Echinococcus multilocularis	cathepsin b	0.0151	0.4018	0.3687
Onchocerca volvulus		0.0059	0.0826	1
Loa Loa (eye worm)	glutamate receptor	0.0138	0.3582	0.3582
Schistosoma mansoni	metabotropic glutamate receptor	0.0116	0.28	0.6121
Brugia malayi	Cathepsin L-like precursor	0.005	0.0525	0.0525
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0059	0.0826	0.0826
Toxoplasma gondii	cathepsin B	0.0055	0.0698	1
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0059	0.0826	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0138	0.3582	0.3582
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0151	0.4018	0.9397
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0826	0.0317
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0151	0.4018	0.3687
Brugia malayi	cathepsin B-like cysteine proteinase	0.0151	0.4018	0.4018
Loa Loa (eye worm)	cathepsin B	0.0055	0.0698	0.0698
Trypanosoma brucei	hypothetical protein, conserved	0.0059	0.0826	1
Brugia malayi	Choline O-acetyltransferase	0.0059	0.0826	0.0826
Leishmania major	carnitine palmitoyltransferase-like protein	0.0059	0.0826	0.0317
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0059	0.0826	0.0826
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.005	0.0525	0.5
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0322	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.005	0.0525	0.5
Brugia malayi	Cathepsin L-like precursor	0.005	0.0525	0.0525
Loa Loa (eye worm)	ctsf protein	0.005	0.0525	0.0525
Entamoeba histolytica	cysteine proteinase, putative	0.005	0.0525	0.5
Loa Loa (eye worm)	hypothetical protein	0.0151	0.4018	0.4018
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0059	0.0826	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0055	0.0698	1
Loa Loa (eye worm)	choline O-acetyltransferase	0.0059	0.0826	0.0826
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.005	0.0525	0.0525
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0151	0.4018	0.9397
Brugia malayi	Cathepsin L-like precursor	0.005	0.0525	0.0525
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0116	0.28	0.2401
Echinococcus granulosus	choline O acetyltransferase	0.0059	0.0826	0.0317
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0055	0.0698	0.0182
Loa Loa (eye worm)	fibroinase	0.005	0.0525	0.0525
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0055	0.0698	0.5748
Leishmania major	carnitine/choline acetyltransferase, putative	0.0059	0.0826	0.0317
Onchocerca volvulus		0.0059	0.0826	1
Plasmodium vivax	vivapain-2	0.005	0.0525	0.5
Giardia lamblia	Cathepsin B precursor	0.0055	0.0698	0.5
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0059	0.0826	1
Onchocerca volvulus		0.0059	0.0826	1
Brugia malayi	Cathepsin L-like precursor	0.005	0.0525	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0322	1	1
Entamoeba histolytica	cysteine protease, putative	0.005	0.0525	0.5
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0059	0.0826	0.0317
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0125	0.3129	0.3129
Schistosoma mansoni	choline o-acyltransferase	0.0059	0.0826	0.0809
Loa Loa (eye worm)	glutamate receptor	0.0054	0.066	0.066
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0059	0.0826	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.005	0.0525	0.0525
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0322	1	1
Echinococcus multilocularis	choline O acetyltransferase	0.0059	0.0826	0.0317
Brugia malayi	Cathepsin L-like precursor	0.005	0.0525	0.0525
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0059	0.0826	0.0826
Schistosoma mansoni	choline o-acyltransferase	0.0059	0.0826	0.0809
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0826	0.0317
Echinococcus granulosus	cathepsin b	0.0151	0.4018	0.3687
Loa Loa (eye worm)	hypothetical protein	0.017	0.4695	0.4695
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0151	0.4018	0.9397
Brugia malayi	metabotropic glutamate receptor type 2	0.0067	0.1113	0.1113
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0826	0.0317
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.017	0.4695	0.4401
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0322	1	1
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0322	1	1
Brugia malayi	Choline O-acetyltransferase	0.0059	0.0826	0.0826
Giardia lamblia	Cathepsin B precursor	0.0055	0.0698	0.5
Onchocerca volvulus		0.0059	0.0826	1
Plasmodium vivax	vivapain-2	0.005	0.0525	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0826	0.0317
Giardia lamblia	Cathepsin B precursor	0.0055	0.0698	0.5
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0059	0.0826	0.0317
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0059	0.0826	0.0317
Echinococcus granulosus	cathepsin b	0.0151	0.4018	0.3687
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0116	0.28	0.2401
Echinococcus granulosus	metabotropic glutamate receptor 5	0.017	0.4695	0.4401
Entamoeba histolytica	cysteine proteinase, putative	0.005	0.0525	0.5
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0059	0.0826	0.0317
Schistosoma mansoni	metabotropic glutamate receptor	0.0067	0.1113	0.1582
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0157	0.4242	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0151	0.4018	0.9397
Brugia malayi	Cathepsin L-like precursor	0.005	0.0525	0.0525
Loa Loa (eye worm)	hypothetical protein	0.005	0.0525	0.0525
Loa Loa (eye worm)	cysteine protease	0.005	0.0525	0.0525
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0055	0.0698	0.0182
Echinococcus multilocularis	cathepsin b	0.0151	0.4018	0.3687
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0059	0.0826	0.0317
Brugia malayi	Papain family cysteine protease containing protein	0.005	0.0525	0.0525
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0059	0.0826	0.0317

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.04 uM	Inhibition of rat CPT1B expressed in intact Saccharomyces cerevisiae using [methyl-3H]carnitine by radiometric assay	ChEMBL.	21504156
IC50 (binding)	= 0.7 uM	Inhibition of rat CPT1A expressed in intact Saccharomyces cerevisiae using [methyl-3H]carnitine by radiometric assay	ChEMBL.	21504156

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: CHEMBL2216792

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1699972