TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.037 | Formula: C26H32ClFN8
H donors: 3 H acceptors: 4 LogP: 4.77 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2ccc(nc2)c2cccc(c2)F)c2c(n1)n(cn2)C(C)C.Cl
InChi: 1S/C26H31FN8.ClH/c1-16(2)35-15-31-23-24(33-26(34-25(23)35)32-21-9-7-20(28)8-10-21)30-14-17-6-11-22(29-13-17)18-4-3-5-19(27)12-18;/h3-6,11-13,15-16,20-21H,7-10,14,28H2,1-2H3,(H2,30,32,33,34);1H/t20-,21-;
InChiKey: FAZGERXKAOEAAY-HBUVDCARSA-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 A1	Starlite/ChEMBL	References
Homo sapiens	cyclin E2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	G2/mitotic-specific cyclin B	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma cruzi	cyclin 6, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclins, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Cryptosporidium parvum	cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclins, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania braziliensis	CYC2-like cyclin, putative,cyclin 6, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclins, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Echinococcus multilocularis	cyclin B	Get druggable targets OG5_126649	All targets in OG5_126649
Onchocerca volvulus		Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania donovani	cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Brugia malayi	Cyclin, N-terminal domain containing protein	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclins, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126649	All targets in OG5_126649
Candida albicans	likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma brucei gambiense	cyclin 6,mitotic cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Candida albicans	likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclin B, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania donovani	CYC2-like cyclin, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma cruzi	cyclin, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Candida albicans	hypothetical protein	Get druggable targets OG5_126649	All targets in OG5_126649
Brugia malayi	Cyclin, N-terminal domain containing protein	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania infantum	CYC2-like cyclin, putative,cyclin 6, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclin B, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclins, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania mexicana	cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania braziliensis	cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Entamoeba histolytica	cyclin, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Echinococcus granulosus	cyclin B	Get druggable targets OG5_126649	All targets in OG5_126649
Schistosoma japonicum	ko:K05868 cyclin B, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Cryptosporidium hominis	mitotic cyclin-CYC2	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma cruzi	CYC2-like cyclin, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania major	cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania mexicana	CYC2-like cyclin, putative,cyclin 6, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Schistosoma mansoni	cyclin B	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma congolense	Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma congolense	mitotic cyclin 6	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclin B, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Candida albicans	likely B-type cyclin similar to S. cerevisiae CLB4 (YLR210W) and CLB3 (YDL155W) involved in G1/S transition	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania infantum	cyclin	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclin B, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma brucei	mitotic cyclin 6	Get druggable targets OG5_126649	All targets in OG5_126649
Trichomonas vaginalis	cyclin A, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Trypanosoma cruzi	cyclin, putative	Get druggable targets OG5_126649	All targets in OG5_126649
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126649	All targets in OG5_126649

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
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0065	0.0943	0.1081
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0057	0.0727	0.0699
Schistosoma mansoni	cyclin B	0.0073	0.1177	0.115
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0081	0.1407	0.138
Trichomonas vaginalis	cyclin A, putative	0.0073	0.1177	0.1436
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0727	0.0754
Trichomonas vaginalis	cyclins, putative	0.0073	0.1177	0.1436
Brugia malayi	Pre-SET motif family protein	0.0234	0.5876	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0036	0.0083
Trichomonas vaginalis	cyclins, putative	0.0073	0.1177	0.1436
Entamoeba histolytica	hypothetical protein	0.0081	0.1407	1
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Echinococcus multilocularis	cyclin b3	0.0043	0.0305	0.0275
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0036	0.0005
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0043	0.0305	0.0275
Echinococcus granulosus	cyclins	0.0043	0.0305	0.0305
Trichomonas vaginalis	cyclins, putative	0.0073	0.1177	0.1436
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0166	0.3885	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0033	0.003	0.003
Trichomonas vaginalis	cyclins, putative	0.0043	0.0305	0.0112
Giardia lamblia	G2/mitotic-specific cyclin B	0.0073	0.1177	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0166	0.3885	0.6594
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0057	0.0727	0.1864
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0065	0.0943	0.1081
Echinococcus multilocularis	cyclin B	0.0073	0.1177	0.115
Schistosoma mansoni	cyclins	0.0043	0.0305	0.0275
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1118	0.1091
Echinococcus granulosus	mitogen activated protein kinase	0.0057	0.0727	0.0727
Entamoeba histolytica	hypothetical protein	0.0081	0.1407	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0065	0.0943	0.1081
Echinococcus granulosus	tar DNA binding protein	0.0071	0.1118	0.1118
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0033	0.003	0.003
Trichomonas vaginalis	cyclins, putative	0.0073	0.1177	0.1436
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0073	0.1177	0.1423
Trichomonas vaginalis	cyclin D, putative	0.0043	0.0305	0.0112
Leishmania major	cyclin	0.0073	0.1177	0.1423
Echinococcus granulosus	cyclin B3 1	0.0043	0.0305	0.0305
Brugia malayi	RNA binding protein	0.0071	0.1118	0.186
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0036	0.0005
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0043	0.0305	0.0469
Brugia malayi	hypothetical protein	0.0081	0.1407	0.2354
Giardia lamblia	Kinase, CMGC MAPK	0.0057	0.0727	0.4848
Trichomonas vaginalis	cyclin B, putative	0.0073	0.1177	0.1436
Leishmania major	dihydroorotate dehydrogenase	0.0166	0.3885	1
Echinococcus granulosus	cyclins	0.0043	0.0305	0.0305
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Trichomonas vaginalis	cyclin B3, putative	0.0043	0.0305	0.0112
Onchocerca volvulus		0.0267	0.6818	1
Entamoeba histolytica	hypothetical protein	0.0081	0.1407	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.1118	0.186
Loa Loa (eye worm)	cyclin domain-containing protein	0.0043	0.0305	0.0469
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1177	0.1961
Schistosoma mansoni	transcription factor LCR-F1	0.0081	0.1407	0.138
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0305	0.0112
Echinococcus granulosus	ecdysone induced protein 78C	0.0033	0.003	0.003
Onchocerca volvulus		0.0169	0.3972	0.5806
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0036	0.0036
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0166	0.3885	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0065	0.0943	0.5793
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0073	0.1177	0.1423
Trichomonas vaginalis	cyclin B, putative	0.0073	0.1177	0.1436
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.1118	0.186
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0073	0.1177	0.1961
Onchocerca volvulus		0.0034	0.0036	0.0008
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0073	0.1177	0.1961
Brugia malayi	Zinc finger, C2H2 type family protein	0.0065	0.0943	0.1561
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0036	0.0005
Trichomonas vaginalis	cyclin B, putative	0.0043	0.0305	0.0112
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0057	0.0727	0.1192
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1118	0.1091
Echinococcus multilocularis	mitogen activated protein kinase	0.0057	0.0727	0.0699
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.1118	0.186
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0065	0.0943	0.1081
Trichomonas vaginalis	cyclin B, putative	0.0073	0.1177	0.1436
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0727	0.0754
Onchocerca volvulus		0.0073	0.1177	0.1688
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0036	0.0009
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0065	0.0943	0.0915
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0065	0.0943	0.1081
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0166	0.3885	0.6594
Entamoeba histolytica	hypothetical protein	0.0081	0.1407	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1118	0.1091
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0166	0.3885	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.3972	0.6742
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0033	0.003	0.003
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.5876	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0166	0.3885	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0065	0.0943	0.0943
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0166	0.3885	0.3867
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0065	0.0943	0.1081
Trypanosoma brucei	mitotic cyclin 6	0.0073	0.1177	0.1423
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0033	0.003	0.003
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1118	0.1091
Echinococcus granulosus	cyclin b3	0.0043	0.0305	0.0305
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0081	0.1407	0.1407
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0043	0.0305	0.0305
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Trichomonas vaginalis	cyclin D, putative	0.0043	0.0305	0.0112
Entamoeba histolytica	cyclin, putative	0.0073	0.1177	0.7913
Brugia malayi	hypothetical protein	0.0169	0.3972	0.6742
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0166	0.3885	1
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Trypanosoma cruzi	cyclin 6, putative	0.0073	0.1177	0.1423
Brugia malayi	TAR-binding protein	0.0071	0.1118	0.186
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.1118	0.1091
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0166	0.3885	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0036	0.0005
Echinococcus granulosus	cyclins	0.0043	0.0305	0.0305
Echinococcus granulosus	cyclins	0.0043	0.0305	0.0305
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0033	0.003	0.003
Trypanosoma cruzi	cyclin, putative	0.0073	0.1177	0.1423
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.0727	0.0699
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0166	0.3885	0.5
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0036	0.0005
Echinococcus granulosus	cyclin B	0.0073	0.1177	0.1177
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0166	0.3885	0.5
Echinococcus granulosus	mitogen activated protein kinase 3	0.0057	0.0727	0.0727
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Echinococcus granulosus	cyclins	0.0043	0.0305	0.0305
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0166	0.3885	1
Trichomonas vaginalis	set domain proteins, putative	0.0267	0.6818	1
Brugia malayi	Pre-SET motif family protein	0.0034	0.0036	0.0009
Trypanosoma cruzi	cyclin, putative	0.0073	0.1177	0.1423
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0166	0.3885	1
Echinococcus multilocularis	cyclin B3 1	0.0043	0.0305	0.0275
Schistosoma mansoni	hypothetical protein	0.0081	0.1407	0.138
Trichomonas vaginalis	cyclin B, putative	0.0073	0.1177	0.1436
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.1118	0.1091
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0065	0.0943	0.0915
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0033	0.003	0.003
Loa Loa (eye worm)	RNA binding protein	0.0071	0.1118	0.186
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0727	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1177	0.1961
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0065	0.0943	0.0683
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0036	0.0005
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0065	0.0943	0.0943
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0033	0.003	0.003
Echinococcus multilocularis	cyclins	0.0043	0.0305	0.0275
Brugia malayi	MAP kinase sur-1	0.0057	0.0727	0.1192
Echinococcus granulosus	FTZ F1 alpha	0.0033	0.003	0.003
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0727	0.0754
Schistosoma mansoni	cyclin B3	0.0043	0.0305	0.0275
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0166	0.3885	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.04 microM	Inhibition of Cdk2/cyclinE	ChEMBL.	19854650
IC50 (binding)	= 0.08 microM	Inhibition of recombinant Cdk2/cyclinA	ChEMBL.	19854650

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: CHEMBL568310

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 1071158