TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.464 | Formula: C22H24N6O3
H donors: 3 H acceptors: 4 LogP: 2.09 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NNC(=O)c1cccc(c1)c1n[nH]c(n1)[C@H]1CCCCN1C(=O)COc1ccccc1
InChi: 1S/C22H24N6O3/c23-25-22(30)16-8-6-7-15(13-16)20-24-21(27-26-20)18-11-4-5-12-28(18)19(29)14-31-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14,23H2,(H,25,30)(H,24,26,27)/t18-/m1/s1
InChiKey: CIHJLPSDUOSCNY-GOSISDBHSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	carnitine palmitoyltransferase 1A (liver)	Starlite/ChEMBL	No references
Rattus norvegicus	Carnitine palmitoyltransferase 1A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	Get druggable targets OG5_129191	All targets in OG5_129191
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
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	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
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 mexicana	choline/Carnitine o-acyltransferase-like protein	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
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	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
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 %
Onchocerca volvulus		Carnitine palmitoyltransferase 1A	773 aa	758 aa	43.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cytochrome P450	0.0016	0.0087	0.1078
Onchocerca volvulus		0.0049	0.0803	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0016	0.0087	0.5
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0049	0.0803	0.1443
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0803	0.1308
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0016	0.0087	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0016	0.0087	0.5
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0049	0.0803	0.1308
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0016	0.0087	0.5
Leishmania major	cytochrome p450-like protein	0.0026	0.0305	0.0399
Onchocerca volvulus		0.0049	0.0803	0.5
Mycobacterium leprae	putative cytochrome p450	0.0016	0.0087	0.5
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0049	0.0803	0.0803
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0016	0.0087	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0738	0.9196
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0016	0.0087	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0305	0.0305
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0016	0.0087	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0042	0.0654	0.1175
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0049	0.0803	0.0803
Echinococcus multilocularis		0.0016	0.0087	0.0156
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0803	0.1308
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0042	0.0654	0.0654
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0803	0.1308
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0049	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0305	0.0399
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0049	0.0803	0.1308
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0016	0.0087	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0049	0.0803	0.0803
Brugia malayi	Choline O-acetyltransferase	0.0049	0.0803	0.0803
Leishmania major	carnitine/choline acetyltransferase, putative	0.0049	0.0803	0.1308
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0049	0.0803	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0016	0.0087	0.5
Loa Loa (eye worm)	cytochrome P450	0.0016	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0532	0.0532
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0269	0.5563	1
Echinococcus granulosus	cytochrome P450 2K1	0.0016	0.0087	0.0156
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0016	0.0087	0.5
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0049	0.0803	0.1308
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.0305	1
Leishmania major	carnitine palmitoyltransferase-like protein	0.0049	0.0803	0.1308
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0016	0.0087	0.5
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0305	0.0305
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0049	0.0803	0.1308
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0049	0.0803	0.1308
Brugia malayi	Cytochrome P450 family protein	0.0038	0.0562	0.0562
Echinococcus granulosus	choline O acetyltransferase	0.0049	0.0803	0.1443
Loa Loa (eye worm)	cytochrome P450 family protein	0.0038	0.0562	0.0562
Onchocerca volvulus		0.0049	0.0803	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0016	0.0087	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0305	0.0305
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0016	0.0087	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0042	0.0654	0.1175
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0049	0.0803	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0016	0.0087	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0016	0.0087	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0049	0.0803	0.0803
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.004	0.0593	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0016	0.0087	0.5
Echinococcus multilocularis	choline O acetyltransferase	0.0049	0.0803	0.1443
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0803	0.1308
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0016	0.0087	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0087	0.1078
Brugia malayi	Choline O-acetyltransferase	0.0049	0.0803	0.0803
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0087	0.0087
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0016	0.0087	0.5
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0049	0.0803	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0042	0.0654	0.0654
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0269	0.5563	1
Trypanosoma brucei	hypothetical protein, conserved	0.0049	0.0803	1
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.0305	0.3052
Onchocerca volvulus		0.0049	0.0803	0.5
Brugia malayi	cytochrome P450	0.0016	0.0087	0.0087
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0016	0.0087	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0305	0.0399
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0738	0.9196
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0016	0.0087	0.5
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.0269	0.5563	1
Loa Loa (eye worm)	choline O-acetyltransferase	0.0049	0.0803	0.0803
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0049	0.0803	0.1308
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0016	0.0087	0.5
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0305	0.0305
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.0269	0.5563	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0803	0.1308
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.0305	0.0305
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0269	0.5563	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0016	0.0087	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.004	0.0593	0.5
Schistosoma mansoni	choline o-acyltransferase	0.0049	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0803	0.0803
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0049	0.0803	0.1443
Schistosoma mansoni	choline o-acyltransferase	0.0049	0.0803	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2644 uM	SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform	ChEMBL.	No reference
IC50 (binding)	= 1.6254 uM	SUPPLEMENTARY	SUPPLEMENTARY.	No reference
IC50 (binding)	= 23.4742 uM	SUPPLEMENTARY	SUPPLEMENTARY.	No reference
IC50 (binding)	> 100 uM	SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform	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

ChEMBL: CHEMBL3431597

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 1922319