TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.929 | Formula: C24H21ClN8O2
H donors: 2 H acceptors: 6 LogP: 1.39 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#CC1CN(C1)C(=O)[C@@H](C1CC1)NC(=O)c1c[nH]c2c1nc(cn2)c1nn(c2c1ccc(c2)Cl)C
InChi: 1S/C24H21ClN8O2/c1-32-18-6-14(25)4-5-15(18)20(31-32)17-9-28-22-21(29-17)16(8-27-22)23(34)30-19(13-2-3-13)24(35)33-10-12(7-26)11-33/h4-6,8-9,12-13,19H,2-3,10-11H2,1H3,(H,27,28)(H,30,34)/t19-/m1/s1
InChiKey: FTIQSPABOXACSR-LJQANCHMSA-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	Janus kinase 1	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0048	0.0103	0.5
Echinococcus granulosus	raf serine:threonine protein kinase	0.005	0.0219	0.0219
Echinococcus granulosus	protein kinase c epsilon type	0.0271	1	1
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0062	0.0738	0.0738
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Onchocerca volvulus		0.0159	0.5017	1
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Schistosoma mansoni	unc-13 (munc13)	0.0051	0.0237	0.0237
Giardia lamblia	Kinase, AGC PKA	0.0048	0.0103	0.5
Entamoeba histolytica	protein kinase, putative	0.0062	0.0738	0.1269
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0062	0.0738	0.0738
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0048	0.0103	0.5
Entamoeba histolytica	protein kinase, putative	0.0062	0.0738	0.1269
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.0103	0.0103
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0049	0.0186	0.0186
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.0048	0.0103	0.5
Brugia malayi	RhoGAP domain containing protein	0.0049	0.0186	0.0186
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0738	0.0738
Echinococcus granulosus	NDR protein kinase	0.0062	0.0738	0.0738
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0048	0.0103	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Schistosoma mansoni	protein kinase C	0.0051	0.0237	0.0237
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.0048	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0159	0.5017	0.5017
Toxoplasma gondii	AGC kinase	0.0062	0.0738	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0062	0.0738	1
Brugia malayi	Protein kinase domain containing protein	0.0062	0.0738	0.0738
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0049	0.0186	0.0186
Echinococcus granulosus	Protein kinase C brain isozyme	0.0249	0.8997	0.8997
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.0103	0.0103
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0048	0.0103	0.0103
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0062	0.0738	0.0738
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0048	0.0103	0.0103
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Brugia malayi	Variant SH3 domain containing protein	0.0049	0.0186	0.0186
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0221	0.7759	0.7759
Echinococcus multilocularis	protein kinase c epsilon type	0.0271	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0062	0.0738	0.0738
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0062	0.0738	0.0738
Brugia malayi	Protein kinase domain containing protein	0.0062	0.0738	0.0738
Brugia malayi	Hr1 repeat family protein	0.0062	0.0738	0.0738
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0049	0.0186	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0103	0.0103
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0051	0.0237	0.0237
Echinococcus multilocularis	raf serine:threonine protein kinase	0.005	0.0219	0.0219
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0062	0.0738	0.0738
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0062	0.0738	0.0738
Echinococcus multilocularis	protein kinase c iota type	0.0105	0.266	0.266
Leishmania major	protein kinase A catalytic subunit	0.0048	0.0103	0.5
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0048	0.0103	0.5
Schistosoma mansoni	vav2	0.0049	0.0186	0.0186
Brugia malayi	Protein kinase domain containing protein	0.0062	0.0738	0.0738
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Schistosoma mansoni	serine/threonine kinase	0.0062	0.0738	0.0738
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0738	0.0738
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.006	0.0656	0.8706
Loa Loa (eye worm)	hypothetical protein	0.0221	0.7759	0.7759
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0271	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0062	0.0738	0.0738
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0145	0.4416	0.4416
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0219	0.0219
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0046	0.0021	0.0021
Entamoeba histolytica	PH domain containing protein kinase, putative	0.016	0.5099	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.6939	0.6939
Echinococcus multilocularis	unc 13 (munc13)	0.0051	0.0237	0.0237
Brugia malayi	p70 ribosomal S6 kinase beta	0.0062	0.0738	0.0738
Echinococcus granulosus	unc 13 munc13	0.0051	0.0237	0.0237
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0738	0.0738
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0062	0.0738	0.0738
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0046	0.0021	0.0021
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0062	0.0738	0.0738
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.0048	0.0103	0.5
Echinococcus granulosus	protein kinase c iota type	0.0105	0.266	0.266
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0048	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0159	0.5017	0.5017
Schistosoma mansoni	serine/threonine protein kinase	0.0249	0.8997	0.8997
Entamoeba histolytica	protein kinase, putative	0.0062	0.0738	0.1269
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0062	0.0738	0.0738
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Echinococcus multilocularis	serine threonine protein kinase	0.0205	0.7075	0.7075
Echinococcus granulosus	RNA directed DNA polymerase	0.0136	0.4014	0.4014
Echinococcus multilocularis	RNA directed DNA polymerase	0.0136	0.4014	0.4014
Schistosoma mansoni	unc-13 (munc13)	0.0051	0.0237	0.0237
Echinococcus granulosus	serine:threonine protein kinase N2	0.016	0.5099	0.5099
Entamoeba histolytica	protein kinase, putative	0.0062	0.0738	0.1269
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0051	0.0237	0.0237
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0049	0.0186	0.0186
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.0048	0.0103	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0062	0.0738	0.0738
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0062	0.0738	0.0738
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.0103	0.0103
Echinococcus multilocularis	N chimaerin	0.0049	0.0186	0.0186
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5936	0.5936
Brugia malayi	Protein kinase c protein 2	0.0188	0.6337	0.6337
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0738	0.0738
Schistosoma mansoni	serine/threonine protein kinase	0.0271	1	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0062	0.0738	0.0738
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0049	0.0186	0.0186
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0249	0.8997	0.8997
Echinococcus granulosus	N chimaerin	0.0049	0.0186	0.0186
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0062	0.0738	0.0738
Echinococcus granulosus	serine:threonine protein kinase N2	0.0062	0.0738	0.0738
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0738	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0136	0.4014	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0136	0.4014	0.4014
Schistosoma mansoni	atypical protein kinase C	0.0105	0.266	0.266
Echinococcus granulosus	protein kinase C gamma type	0.0205	0.7075	0.7075
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0048	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0159	0.5017	0.5017
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0237	0.0237
Schistosoma mansoni	serine/threonine protein kinase	0.0249	0.8997	0.8997

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3 nM	Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay	ChEMBL.	23540648
IC50 (binding)	= 0.8 nM	Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay	ChEMBL.	23540648
IC50 (binding)	= 1.1 nM	Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by filtration assay	ChEMBL.	23540648
Inhibition (binding)	= -4 %	Inhibition of IGF1R (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 1 %	Inhibition of INSR (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 8 %	Inhibition of c-Raf (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 16 %	Inhibition of DYRK1a (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 16 %	Inhibition of CHK2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 19 %	Inhibition of ERK2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 22 %	Inhibition of PRAK (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 26 %	Inhibition of PAK2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 27 %	Inhibition of protein kinase C zeta (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 27 %	Inhibition of p38alpha (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 30 %	Inhibition of ROCK2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 30 %	Inhibition of GSK3beta (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 30 %	Inhibition of CHK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 32 %	Inhibition of CDK2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 34 %	Inhibition of HGK (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 34 %	Inhibition of ERK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 46 %	Inhibition of protein kinase C beta (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 47 %	Inhibition of CAMK4 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 48 %	Inhibition of KDR (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 61 %	Inhibition of IRAK4 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 65 %	Inhibition of MARK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 67 %	Inhibition of c-TAK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 69 %	Inhibition of MST2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 70 %	Inhibition of SRC (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 72 %	Inhibition of RSK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 74 %	Inhibition of LYN (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 74 %	Inhibition of AKT1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 75 %	Inhibition of CK1delta (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 80 %	Inhibition of PKD2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 80 %	Inhibition of FGFR1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 83 %	Inhibition of BTK (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 84 %	Inhibition of FYN (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 86 %	Inhibition of AMPK (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 91 %	Inhibition of PIM2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 92 %	Inhibition of MSK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 92 %	Inhibition of LCK (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 93 %	Inhibition of Aurora A (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 95 %	Inhibition of ABL (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 96 %	Inhibition of SYK (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 96 %	Inhibition of AKT2 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 97 %	Inhibition of FLT3 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 99 %	Inhibition of SGK1 (unknown origin) at 10 uM relative to control	ChEMBL.	23540648
Inhibition (binding)	= 99 %	Inhibition of MET (unknown origin) at 10 uM relative to control	ChEMBL.	23540648

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: CHEMBL2376154

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 1765392