TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 563.706 | Formula: C32H42FN5O3
H donors: 3 H acceptors: 3 LogP: 4.07 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CC(NC(=O)[C@@H]1CC[C@@H](CC1)n1/c(=N/C(=O)c2ccc(cc2)F)/[nH]c2c1cc(cc2)CN1CCC(C1)C(O)(C)C)C
InChi: 1S/C32H42FN5O3/c1-20(2)34-29(39)23-8-12-26(13-9-23)38-28-17-21(18-37-16-15-24(19-37)32(3,4)41)5-14-27(28)35-31(38)36-30(40)22-6-10-25(33)11-7-22/h5-7,10-11,14,17,20,23-24,26,41H,8-9,12-13,15-16,18-19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,24?,26+
InChiKey: ONVAKBGEQXXFKA-HIUHZLPASA-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	anaplastic lymphoma receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132231	All targets in OG5_132231
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132231	All targets in OG5_132231
Loa Loa (eye worm)	TK/ALK protein kinase	Get druggable targets OG5_132231	All targets in OG5_132231

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
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0583	0.0732
Onchocerca volvulus		0.0035	0.0619	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0522	0.0655
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.2551	0.3199
Echinococcus multilocularis	musashi	0.0026	0.0361	0.0117
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0619	0.0625
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0619	0.0381
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.3627	0.3466
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.351	0.3346
Onchocerca volvulus		0.0035	0.0619	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0776
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0619	0.0381
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.351	0.3346
Echinococcus granulosus	GPCR family 2	0.0032	0.0522	0.0283
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0619	0.0625
Brugia malayi	beta-lactamase family protein	0.0035	0.0619	0.0776
Echinococcus multilocularis	lamin dm0	0.0026	0.0361	0.0117
Schistosoma mansoni	hypothetical protein	0.0023	0.0257	0.001
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0619	1
Schistosoma mansoni	hypothetical protein	0.0069	0.1612	0.14
Trichomonas vaginalis	esterase, putative	0.0035	0.0619	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0583	0.0732
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.2551	0.3199
Loa Loa (eye worm)	TK/ALK protein kinase	0.0285	0.7971	1
Echinococcus multilocularis	lamin	0.0026	0.0361	0.0117
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0138	0.3627	0.4549
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0619	0.0625
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0619	1
Onchocerca volvulus		0.0026	0.0361	0.3076
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1084	0.136
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0361	0.0453
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.1084	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0619	0.0381
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.3627	0.3466
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.3627	0.3466
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0361	0.0453
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0619	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0619	0.0625
Echinococcus granulosus	lamin	0.0026	0.0361	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0776
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0023	0.0257	0.001
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0522	0.0283
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.351	0.3346
Echinococcus granulosus	MAM	0.0034	0.0583	0.0345
Onchocerca volvulus		0.0026	0.0361	0.3076
Schistosoma mansoni	hypothetical protein	0.0354	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0361	0.0453
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0247	0.031
Schistosoma mansoni	hypothetical protein	0.0354	1	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0361	0.0117
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0619	0.0776
Brugia malayi	hypothetical protein	0.0034	0.0583	0.0732
Echinococcus multilocularis	geminin	0.0354	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0619	1
Echinococcus multilocularis	MAM	0.0034	0.0583	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0522	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0619	0.0625
Loa Loa (eye worm)	acetylcholinesterase 1	0.0134	0.351	0.4403
Loa Loa (eye worm)	hypothetical protein	0.0134	0.351	0.4403
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0247	0.031
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0522	0.0283
Brugia malayi	hypothetical protein	0.0023	0.0247	0.0309
Onchocerca volvulus		0.0034	0.0583	0.905
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0776
Brugia malayi	hypothetical protein	0.0051	0.1084	0.136
Schistosoma mansoni	hypothetical protein	0.0032	0.0522	0.0283
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.3627	0.3466
Loa Loa (eye worm)	hypothetical protein	0.0134	0.351	0.4403
Brugia malayi	Carboxylesterase family protein	0.0134	0.351	0.4402
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1612	0.2022
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.3627	0.3466
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0522	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0619	0.0625
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0619	1
Brugia malayi	Carboxylesterase family protein	0.0023	0.0247	0.0309
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0619	0.0776
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.1084	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0619	0.0625
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0619	0.0776
Brugia malayi	beta-lactamase family protein	0.0035	0.0619	0.0776
Brugia malayi	Protein kinase domain containing protein	0.0285	0.7974	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.3627	0.3466
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0619	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.1084	0.5
Echinococcus granulosus	acetylcholinesterase	0.0134	0.351	0.3346
Echinococcus granulosus	lamin dm0	0.0026	0.0361	0.0117
Onchocerca volvulus		0.0035	0.0619	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.2551	0.32
Brugia malayi	Carboxylesterase family protein	0.0023	0.0247	0.0309
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0522	0.0655
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0619	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0023	0.0257	0.001
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.3627	0.3466
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0619	0.0625
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0619	0.0625
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.1084	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0347	0.0435
Schistosoma mansoni	hypothetical protein	0.0032	0.0522	0.0283
Echinococcus granulosus	intermediate filament protein	0.0026	0.0361	0.0117
Brugia malayi	Carboxylesterase family protein	0.0134	0.351	0.4402
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0619	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0583	0.0732
Loa Loa (eye worm)	carboxylesterase	0.0134	0.351	0.4403
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0522	0.0283
Mycobacterium ulcerans	lipase LipD	0.0035	0.0619	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0776
Brugia malayi	hypothetical protein	0.0033	0.0552	0.0693
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0522	0.0655
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.1084	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0583	0.0345
Brugia malayi	Carboxylesterase family protein	0.0023	0.0247	0.0309
Schistosoma mansoni	hypothetical protein	0.0032	0.0522	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Leishmania major	hypothetical protein, conserved	0.0051	0.1084	1
Schistosoma mansoni	lamin	0.0026	0.0361	0.0117
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.1084	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0583	0.0345
Loa Loa (eye worm)	hypothetical protein	0.025	0.6933	0.8698
Brugia malayi	Carboxylesterase family protein	0.0023	0.0247	0.0309
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0619	0.0381
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0619	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0361	0.0453
Echinococcus granulosus	acetylcholinesterase	0.0134	0.351	0.3346
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2551	0.32
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0619	1
Onchocerca volvulus		0.0034	0.0583	0.905
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0361	0.0453
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.6199	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.1084	1
Echinococcus granulosus	carboxylesterase 5A	0.0134	0.351	0.3346
Brugia malayi	beta-lactamase	0.0035	0.0619	0.0776
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0522	0.0283
Echinococcus multilocularis	carboxylesterase 5A	0.0134	0.351	0.3346
Schistosoma mansoni	hypothetical protein	0.0032	0.0522	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0619	0.0776
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0619	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0619	0.0625
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.1612	0.2022
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0247	0.031
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0138	0.3627	0.455
Schistosoma mansoni	lamin	0.0026	0.0361	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0019 uM	Inhibition of ALK enzyme	ChEMBL.	22734674
IC50 (binding)	= 0.008 uM	Inhibition of ALK Tyr1604 phosphorylation by cell based assay	ChEMBL.	22734674

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: CHEMBL2172310

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 1679871