TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.544 | Formula: C22H24N8OS
H donors: 2 H acceptors: 5 LogP: 2.43 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1csc(n1)Nc1ncc2c(n1)n(C1CCCC1)c1c2ccnc1)N1CCNCC1
InChi: 1S/C22H24N8OS/c31-20(29-9-7-23-8-10-29)17-13-32-22(26-17)28-21-25-11-16-15-5-6-24-12-18(15)30(19(16)27-21)14-3-1-2-4-14/h5-6,11-14,23H,1-4,7-10H2,(H,25,26,27,28)
InChiKey: FICIRDHVWSBGDI-UHFFFAOYSA-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	cyclin-dependent kinase 4	Starlite/ChEMBL	No references
Homo sapiens	cyclin-dependent kinase 6	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	cyclin dependent kinase 6	Get druggable targets OG5_133618	All targets in OG5_133618
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_133618	All targets in OG5_133618
Echinococcus multilocularis	cyclin dependent kinase 6	Get druggable targets OG5_133618	All targets in OG5_133618
Schistosoma japonicum	ko:K02091 cyclin-dependent kinase 6, putative	Get druggable targets OG5_133618	All targets in OG5_133618

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 4	303 aa	312 aa	29.8 %
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 6	326 aa	314 aa	31.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	ABC transporter, putative	0.0042	0.1337	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Trichomonas vaginalis	ABC transporter, putative	0.0042	0.1337	1
Echinococcus granulosus	multidrug resistance protein 1	0.0042	0.1337	0.1521
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0042	0.1337	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0029	0.075	0.0853
Brugia malayi	ABC transporter family protein	0.0042	0.1337	1
Onchocerca volvulus		0.0042	0.1337	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0042	0.1337	0.1521
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0013	0	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0042	0.1337	0.1521
Schistosoma mansoni	serine/threonine protein kinase	0.0203	0.8791	1
Schistosoma mansoni	multidrug resistance protein	0.0042	0.1337	0.1521
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0042	0.1337	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0013	0	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0042	0.1337	0.1521
Trichomonas vaginalis	ABC transporter, putative	0.0042	0.1337	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Trichomonas vaginalis	abcb9, putative	0.0042	0.1337	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0042	0.1337	0.2765
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0013	0	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0042	0.1337	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0014	0.0048	0.0055
Schistosoma mansoni	cathepsin D (A01 family)	0.0042	0.1329	0.1512
Plasmodium vivax	multidrug resistance protein 1, putative	0.0042	0.1337	1
Leishmania major	p-glycoprotein	0.0042	0.1337	0.2765
Trichomonas vaginalis	abcb9, putative	0.0042	0.1337	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0042	0.1337	1
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0117	0.4835	1
Echinococcus granulosus	multidrug resistance protein 1	0.0029	0.075	0.0853
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0013	0	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0042	0.1337	0.1521
Plasmodium falciparum	multidrug resistance protein 1	0.0042	0.1337	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0042	0.1337	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0014	0.0048	0.0055
Plasmodium falciparum	plasmepsin IV	0.0014	0.0048	0.0362
Echinococcus multilocularis	ATP binding cassette sub family B	0.0041	0.1316	0.1497
Giardia lamblia	ABC transporter, putative	0.0013	0	0.5
Plasmodium vivax	plasmepsin IV, putative	0.0014	0.0048	0.0362
Trichomonas vaginalis	taga, putative	0.0042	0.1337	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0014	0.0048	0.0362
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0013	0	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0042	0.1337	0.1521
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0042	0.1337	0.1521
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0042	0.1337	1
Schistosoma mansoni	multidrug resistance protein	0.0042	0.1337	0.1521
Entamoeba histolytica	P-glycoprotein-2, putative	0.0042	0.1337	0.1337
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0048	0.0055
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0042	0.1337	0.1337
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0041	0.1316	0.1497
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0042	0.1337	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0013	0	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0013	0	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0042	0.1337	0.1521
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0042	0.1337	0.1521
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Plasmodium falciparum	plasmepsin I	0.0014	0.0048	0.0362
Echinococcus granulosus	cyclin dependent kinase 6	0.0203	0.8791	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0029	0.075	0.5606
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1337	1
Entamoeba histolytica	P-glycoprotein-2	0.0042	0.1337	0.1337
Schistosoma mansoni	cathepsin D (A01 family)	0.0042	0.1329	0.1512
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0042	0.1337	0.1521
Brugia malayi	multidrug resistance protein 3	0.0042	0.1337	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0014	0.0048	0.0362
Echinococcus granulosus	multidrug resistance protein 1	0.0029	0.075	0.0853
Plasmodium falciparum	plasmepsin II	0.0014	0.0048	0.0362
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0042	0.1337	0.1521
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0117	0.4835	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0013	0	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0042	0.1337	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0013	0	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0042	0.1337	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Trichomonas vaginalis	abcb9, putative	0.0042	0.1337	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0013	0	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0042	0.1337	0.1337
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0117	0.4835	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0042	0.1337	1
Echinococcus multilocularis	cyclin dependent kinase 6	0.0203	0.8791	1
Schistosoma mansoni	multidrug resistance protein	0.0042	0.1337	0.1521
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0117	0.4835	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0042	0.1337	1
Schistosoma mansoni	smdr2	0.0042	0.1337	0.1521
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1316	0.9841
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1337	1
Entamoeba histolytica	P-glycoprotein-1	0.0042	0.1337	0.1337
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0014	0.0048	0.0362
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0117	0.4835	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Toxoplasma gondii	aspartyl protease ASP1	0.0014	0.0048	0.0362
Plasmodium vivax	aspartyl proteinase, putative	0.0014	0.0048	0.0362
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0042	0.1337	0.1521
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0042	0.1337	1
Plasmodium falciparum	plasmepsin VI	0.0014	0.0048	0.0362
Giardia lamblia	MRP-like ABC transporter	0.0013	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0042	0.1337	1
Echinococcus granulosus	multidrug resistance protein 1	0.0042	0.1337	0.1521
Entamoeba histolytica	P-glyco protein 6, putative	0.0042	0.1337	0.1337
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0042	0.1337	1
Echinococcus granulosus	multidrug resistance protein 1	0.0042	0.1337	0.1521
Loa Loa (eye worm)	multidrug resistance protein 3	0.0042	0.1337	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0042	0.1337	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0048	0.0362
Entamoeba histolytica	P-glycoprotein-5	0.0042	0.1337	0.1337

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 nM	BindingDB_Patents: In Vitro Assay. The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 µM ATP, 10 µCi/ml [33P]-ATP, 0.1 µg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).	ChEMBL.	No reference
IC50 (binding)	= 6.5 nM	BindingDB_Patents: In Vitro Assay. The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 uM ATP, 10 uCi/ml [33P]-ATP, 0.1 ug/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).	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: CHEMBL3698684

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 1998214