TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.921 | Formula: C20H27ClN6O
H donors: 2 H acceptors: 2 LogP: 3.36 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)NC[C@@H]1CCCO1)Cl
InChi: 1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m0/s1
InChiKey: MMJSYUQCKWEFRW-KRWDZBQOSA-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	tyrosine kinase, non-receptor, 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma japonicum	IPR011009,Protein kinase-like;IPR010993,Sterile alpha motif homology;IPR000719,Protein kinase;IPR015779,ACK tyrosine protein ki	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	protein KINase family member (kin 25)	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus multilocularis	transfer RNA-Thr	Get druggable targets OG5_131365	All targets in OG5_131365
Echinococcus granulosus	activated cdc42 kinase 1	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131365	All targets in OG5_131365
Schistosoma japonicum	Activated CDC42 kinase 2, putative	Get druggable targets OG5_131365	All targets in OG5_131365

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
Schistosoma mansoni	growth factor receptor-bound protein	0.0031	0.0436	0.0506
Echinococcus granulosus	tyrosine kinase	0.0032	0.0461	0.0461
Schistosoma mansoni	tyrosine kinase	0.0044	0.0901	0.1044
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0056	0.1312	0.1312
Loa Loa (eye worm)	hypothetical protein	0.009	0.2516	0.2491
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0461	0.0429
Brugia malayi	hypothetical protein	0.0034	0.0536	0.0505
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0032	0.0461	0.4331
Schistosoma mansoni	tyrosine kinase	0.0132	0.4014	0.4655
Echinococcus granulosus	tyrosine protein kinase Srms	0.0032	0.0461	0.0461
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0044	0.0901	0.1044
Echinococcus multilocularis	tyrosine kinase	0.0032	0.0461	0.0461
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.008	0.2149	0.2149
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.6493	0.6481
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.008	0.2149	0.2149
Brugia malayi	Tyrosine-protein kinase abl-1	0.014	0.4276	0.4257
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.008	0.2149	0.2149
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0056	0.1312	0.1312
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0067	0.1709	0.1709
Brugia malayi	Tyrosine-protein kinase abl-1	0.0154	0.4783	0.4766
Loa Loa (eye worm)	hypothetical protein	0.0199	0.6397	0.6385
Echinococcus granulosus	tyrosine protein kinase Fyn	0.008	0.2149	0.2149
Echinococcus granulosus	tyrosine kinase	0.0067	0.1709	0.1709
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.008	0.2149	0.2149
Loa Loa (eye worm)	TK protein kinase	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2051	0.2025
Schistosoma mansoni	nephrin	0.0023	0.0161	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0288	0.9536	0.9534
Schistosoma mansoni	adapter molecule crk	0.0031	0.0436	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0436	0.0404
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.008	0.2149	0.2149
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0067	0.1709	0.1709
Brugia malayi	protein-tyrosine kinase	0.0067	0.1709	0.1681
Loa Loa (eye worm)	TK protein kinase	0.0067	0.1709	0.1681
Brugia malayi	Sex muscle abnormal protein 5	0.0031	0.0436	0.0404
Echinococcus multilocularis	NCK adaptor protein	0.0033	0.0504	0.0504
Loa Loa (eye worm)	TK protein kinase	0.0136	0.4141	0.4122
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.008	0.2149	0.2149
Brugia malayi	Variant SH3 domain containing protein	0.0031	0.0436	0.0404
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0031	0.0436	0.0506
Schistosoma mansoni	tyrosine kinase	0.0044	0.0901	0.1044
Schistosoma mansoni	tyrosine kinase	0.008	0.2149	0.2492
Brugia malayi	Protein kinase domain containing protein	0.0202	0.6493	0.6481
Onchocerca volvulus		0.0034	0.0536	0.2691
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.6493	0.7529
Schistosoma mansoni	tyrosine kinase	0.0262	0.8623	1
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.0132	0.4014	0.4014
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0027	0.0293	0.026
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0067	0.1709	0.1709
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0461	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0536	0.0505
Schistosoma mansoni	tyrosine kinase	0.009	0.2516	0.2917
Echinococcus granulosus	tyrosine protein kinase Src64B	0.008	0.2149	0.2149
Brugia malayi	Protein kinase domain containing protein	0.0297	0.9865	0.9864
Loa Loa (eye worm)	SRC-1	0.008	0.2149	0.2122
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.009	0.2516	0.2516
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0536	0.0505
Echinococcus multilocularis	tyrosine protein kinase Abl	0.014	0.4276	0.4276
Echinococcus granulosus	tyrosine protein kinase	0.0301	1	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0536	0.0622
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.0132	0.4014	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2051	0.2025
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Loa Loa (eye worm)	TK/ALK protein kinase	0.0297	0.9861	0.9861
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0067	0.1709	0.1709
Echinococcus multilocularis	tyrosine protein kinase	0.0301	1	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0281	0.9289	0.9289
Echinococcus multilocularis	transfer RNA-Thr	0.0212	0.6862	0.6862
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0281	0.9289	0.9289
Brugia malayi	hypothetical protein	0.0032	0.0461	0.0429
Schistosoma mansoni	nck2/grb4	0.0031	0.0436	0.0506
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0032	0.0461	0.0461
Brugia malayi	Variant SH3 domain containing protein	0.0031	0.0436	0.0404
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0136	0.4141	0.4122
Echinococcus granulosus	activated cdc42 kinase 1	0.0212	0.6862	0.6862
Brugia malayi	SH2 domain containing protein	0.0032	0.0461	0.0429
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0108	0.317	0.3147
Echinococcus granulosus	tyrosine protein kinase Blk	0.0067	0.1709	0.1709
Schistosoma mansoni	growth factor receptor-bound protein	0.0033	0.0504	0.0585
Echinococcus granulosus	activated cdc42 kinase 1	0.0212	0.6862	0.6862
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0536	0.0505
Onchocerca volvulus		0.004	0.0741	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.008	0.2149	0.2149
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0044	0.0901	0.0901
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0461	0.0429
Loa Loa (eye worm)	hypothetical protein	0.025	0.8191	0.8185
Echinococcus granulosus	NCK adaptor protein	0.0031	0.0436	0.0436
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.0132	0.4014	0.4014
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0044	0.0901	0.0901
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.008	0.2149	0.2149
Echinococcus multilocularis	MAM	0.0034	0.0536	0.0536
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Echinococcus granulosus	tyrosine protein kinase Fyn	0.008	0.2149	0.2149
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0031	0.0436	0.0436
Schistosoma mansoni	hypothetical protein	0.0034	0.0536	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0461	0.0429
Echinococcus granulosus	tyrosine protein kinase Fyn	0.008	0.2149	0.2149
Schistosoma mansoni	tyrosine kinase	0.0032	0.0461	0.0534
Echinococcus multilocularis	activated cdc42 kinase 1	0.0212	0.6862	0.6862
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0031	0.0436	0.0404
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.008	0.2149	0.2149
Loa Loa (eye worm)	TK/ABL protein kinase	0.0281	0.9289	0.9286
Echinococcus multilocularis	tyrosine protein kinase shark	0.0032	0.0461	0.0461
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0461	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0212	0.6862	0.6851
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.008	0.2149	0.2149
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.008	0.2149	0.2149
Entamoeba histolytica	protein kinase, putative	0.0048	0.1043	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0032	0.0461	0.0461
Echinococcus granulosus	roundabout 2	0.0023	0.0161	0.0161
Echinococcus granulosus	MAM	0.0034	0.0536	0.0536
Echinococcus multilocularis	protein KINase family member (kin 25)	0.009	0.2516	0.2516
Schistosoma mansoni	cell adhesion molecule	0.002	0.0033	0.0039
Echinococcus granulosus	tyrosine protein kinase Lyn	0.008	0.2168	0.2168
Echinococcus granulosus	tyrosine protein kinase HCK	0.0048	0.1043	0.1043
Echinococcus granulosus	growth factor receptor bound protein 2	0.0033	0.0504	0.0504
Echinococcus granulosus	c src tyrosine kinase	0.0044	0.0901	0.0901
Brugia malayi	SH2 domain containing protein	0.0032	0.0461	0.0429
Echinococcus granulosus	tyrosine protein kinase Src42A	0.008	0.2149	0.2149
Schistosoma mansoni	tyrosine kinase	0.0034	0.0529	0.0613
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0461	0.0429
Echinococcus multilocularis	roundabout 2	0.0023	0.0161	0.0161
Echinococcus multilocularis	c src tyrosine kinase	0.0044	0.0901	0.0901
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0031	0.0436	0.0404
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0235	0.0272
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0048	0.1043	0.1043
Loa Loa (eye worm)	TK protein kinase	0.0048	0.1043	0.1013
Schistosoma mansoni	tyrosine kinase	0.008	0.2149	0.2492
Echinococcus granulosus	fibroblast growth factor receptor 4	0.0132	0.4014	0.4014
Echinococcus granulosus	tyrosine protein kinase shark	0.0032	0.0461	0.0461
Brugia malayi	Protein kinase domain containing protein	0.0212	0.6862	0.6851
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0027	0.0293	0.026
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0461	0.0429
Brugia malayi	SRC-1	0.008	0.2149	0.2122

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 82 nM	Inhibition of ACK1 kinase (unknown origin)	ChEMBL.	25699576
IC50 (functional)	= 1.8 uM	Anticancer activity against human LNCAP cells assessed as inhibition of cell growth after 72 hrs by trypan blue exclusion assay	ChEMBL.	25699576
Inhibition (binding)	= 78.7 %	Inhibition of ACK1 Tyr284 phosphorylation in human LAPC4 cells at 5 uM after 16 hrs by immunoblotting analysis	ChEMBL.	25699576
T1/2 (ADMET)	> 6 hr	Half life in human plasma	ChEMBL.	25699576

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25699576

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: CHEMBL3426892

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 2021534