TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.964 | Formula: C24H27ClN6O
H donors: 2 H acceptors: 2 LogP: 4.78 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(N2CCN(CC2)C)c2cc1Nc1ncc(c(n1)Nc1cc(CC2)ccc1)Cl
InChi: 1S/C24H27ClN6O/c1-30-8-10-31(11-9-30)21-14-22(32-2)20-13-17(21)7-6-16-4-3-5-18(12-16)27-23-19(25)15-26-24(28-20)29-23/h3-5,12-15H,6-11H2,1-2H3,(H2,26,27,28,29)
InChiKey: PVXFLFNVDPFZIO-UHFFFAOYSA-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	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
Loa Loa (eye worm)	TK/ALK protein kinase	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
Brugia malayi	Protein kinase domain containing protein	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
Mycobacterium tuberculosis	Possible mycolic acid synthase UmaA	0.0037	0.0482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0482	0.076
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0368	0.6345	0.6281
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0574	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0482	0.076
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0574	1	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.4782	0.7536
Trypanosoma cruzi	Emopamil binding protein, putative	0.0137	0.2258	0.2258
Brugia malayi	Hint module family protein	0.0052	0.074	0.092
Schistosoma mansoni	DNA helicase recq1	0.002	0.0172	0.0612
Loa Loa (eye worm)	TK/ALK protein kinase	0.0285	0.4883	0.7696
Leishmania major	C-8 sterol isomerase-like protein	0.0368	0.6345	0.6281
Loa Loa (eye worm)	hypothetical protein	0.002	0.0172	0.0271
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0939	0.148
Mycobacterium ulcerans	methoxy mycolic acid synthase 2, MmaA2	0.0037	0.0482	0.5
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0574	1	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0939	0.2528
Brugia malayi	TAR-binding protein	0.0063	0.0939	0.1242
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0425	0.0669
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0574	1	1
Echinococcus granulosus	geminin	0.0169	0.2811	0.8702
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0939	0.334
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.002	0.0172	0.5
Brugia malayi	RNA binding protein	0.0063	0.0939	0.1242
Mycobacterium tuberculosis	Mycolic acid synthase PcaA (cyclopropane synthase)	0.0037	0.0482	0.5
Mycobacterium leprae	METHOXY MYCOLIC ACID SYNTHASE 1 MMAA1 (METHYL MYCOLIC ACID SYNTHASE 1) (MMA1) (HYDROXY MYCOLIC ACID SYNTHASE)	0.0037	0.0482	0.5
Mycobacterium ulcerans	mycolic acid synthase UmaA	0.0037	0.0482	0.5
Leishmania major	hypothetical protein, conserved	0.0137	0.2258	0.2122
Brugia malayi	hypothetical protein	0.0034	0.0425	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0052	0.074	0.1166
Mycobacterium ulcerans	cyclopropane-fatty-acyl-phospholipid synthase	0.0037	0.0482	0.5
Mycobacterium tuberculosis	Probable cyclopropane-fatty-acyl-phospholipid synthase UfaA1 (cyclopropane fatty acid synthase) (CFA synthase)	0.0037	0.0482	0.5
Entamoeba histolytica	recQ family helicase, putative	0.002	0.0172	1
Echinococcus granulosus	Desert hedgehog protein	0.0191	0.3204	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0939	0.334
Loa Loa (eye worm)	hypothetical protein	0.025	0.4257	0.6709
Echinococcus granulosus	MAM	0.0034	0.0425	0.0833
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.00000000030471	0.5
Trichomonas vaginalis	DNA helicase recq1, putative	0.002	0.0172	0.5
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0368	0.6345	0.6345
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0137	0.2258	0.2258
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0172	1
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 3 MmaA3 (methyl mycolic acid synthase 3) (MMA3) (hydroxy mycolic acid synthase)	0.0037	0.0482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.074	0.1166
Brugia malayi	S-adenosyl-methionine cycloartenol-C24-methyltransferase	0.028	0.4782	0.7467
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0172	0.0271
Loa Loa (eye worm)	RecQ helicase	0.002	0.0172	0.0271
Schistosoma mansoni	hypothetical protein	0.0169	0.2811	1
Leishmania major	sterol 24-c-methyltransferase, putative	0.0574	1	1
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 4 MmaA4 (methyl mycolic acid synthase 4) (MMA4) (hydroxy mycolic acid synthase)	0.0037	0.0482	0.5
Mycobacterium leprae	CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE 2 CMAA2 (CYCLOPROPANE FATTY ACID SYNTHASE) (CFA SYNTHASE) (CYCLOPROPANE MYCOLIC AC	0.0037	0.0482	0.5
Brugia malayi	Hint module family protein	0.0052	0.074	0.092
Trypanosoma brucei	Emopamil binding protein, putative	0.0137	0.2258	0.2122
Schistosoma mansoni	hypothetical protein	0.0034	0.0425	0.1511
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0425	0.0669
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0574	1	1
Mycobacterium leprae	MYCOLIC ACID SYNTHASE PCAA (CYCLOPROPANE SYNTHASE)	0.0037	0.0482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0482	0.076
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 1 MmaA1 (methyl mycolic acid synthase 1) (MMA1) (hydroxy mycolic acid synthase)	0.0037	0.0482	0.5
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0172	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0939	0.148
Trypanosoma brucei	sterol 24-c-methyltransferase, putative	0.0299	0.5129	0.5044
Mycobacterium ulcerans	cyclopropane-fatty-acyl-phospholipid synthase 2 CmaA2	0.0037	0.0482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0368	0.6345	1
Schistosoma mansoni	hypothetical protein	0.0169	0.2811	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0939	0.334
Mycobacterium tuberculosis	Cyclopropane-fatty-acyl-phospholipid synthase 1 CmaA1 (cyclopropane fatty acid synthase) (CFA synthase) (cyclopropane mycolic ac	0.0037	0.0482	0.5
Treponema pallidum	ATP-dependent DNA helicase	0.001	0.00000000014479	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0939	0.2528
Echinococcus multilocularis	hedgehog	0.0191	0.3204	1
Mycobacterium tuberculosis	Cyclopropane-fatty-acyl-phospholipid synthase 2 CmaA2 (cyclopropane fatty acid synthase) (CFA synthase) (cyclopropane mycolic ac	0.0037	0.0482	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0939	0.334
Onchocerca volvulus		0.0037	0.0482	0.0313
Mycobacterium ulcerans	methoxy mycolic acid synthase 5 MmaA5	0.0037	0.0482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0425	0.0669
Onchocerca volvulus		0.0137	0.2258	1
Echinococcus multilocularis	geminin	0.0169	0.2811	0.8702
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0939	0.334
Loa Loa (eye worm)	hypothetical protein	0.0188	0.3155	0.4973
Trypanosoma cruzi	sterol 24-c-methyltransferase, putative	0.0037	0.0482	0.0482
Mycobacterium ulcerans	methoxy mycolic acid synthase 3, MmaA3	0.0037	0.0482	0.5
Trypanosoma brucei	Sterol methyltransferase, putative	0.0574	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0939	0.148
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0137	0.2258	0.2122
Echinococcus multilocularis	MAM	0.0034	0.0425	0.0833
Giardia lamblia	Sgs1 DNA helicase, putative	0.002	0.0172	0.5
Mycobacterium leprae	METHOXY MYCOLIC ACID SYNTHASE 4 MMAA4 (METHYL MYCOLIC ACID SYNTHASE 4) (MMA4) (HYDROXY MYCOLIC ACID SYNTHASE)	0.0037	0.0482	0.5
Mycobacterium ulcerans	mycolic acid synthase PcaA	0.0037	0.0482	0.5
Mycobacterium tuberculosis	Possible fatty acid synthase	0.0037	0.0482	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0939	0.1242
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0172	0.5
Brugia malayi	Protein kinase domain containing protein	0.0285	0.4885	0.7634
Schistosoma mansoni	hypothetical protein	0.0139	0.2285	0.8131
Schistosoma mansoni	DNA helicase recq5	0.002	0.0172	0.0612
Mycobacterium leprae	POSSIBLE FATTY ACID SYNTHASE	0.0037	0.0482	0.5
Mycobacterium tuberculosis	Methoxy mycolic acid synthase 2 MmaA2 (methyl mycolic acid synthase 2) (MMA2) (hydroxy mycolic acid synthase)	0.0037	0.0482	0.5
Trypanosoma cruzi	Emopamil binding protein, putative	0.0137	0.2258	0.2258
Mycobacterium ulcerans	methoxy mycolic acid synthase 4, MmaA4	0.0037	0.0482	0.5
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0137	0.2258	0.2258
Loa Loa (eye worm)	hypothetical protein	0.001	0.00000000014479	0.00000000022819
Schistosoma mansoni	hypothetical protein	0.0034	0.0425	0.1511
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0172	0.5
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0172	1
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0368	0.6345	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis	ChEMBL.	22172029
IC50 (binding)	= 800 nM	Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA	ChEMBL.	22172029

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: CHEMBL1946802

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 1564654