TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.458 | Formula: C18H22N4O2S
H donors: 4 H acceptors: 2 LogP: 2.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)c1ccc(cc1)C
InChi: 1S/C18H22N4O2S/c1-11-4-6-12(7-5-11)15-9-14(17(25-15)22-18(19)24)16(23)21-13-3-2-8-20-10-13/h4-7,9,13,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t13-/m0/s1
InChiKey: BKBOPZCRBCJLJD-ZDUSSCGKSA-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 2 associated protein 1	Starlite/ChEMBL	References
Homo sapiens	checkpoint kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Brugia malayi	hypothetical protein	Get druggable targets OG5_134982	All targets in OG5_134982
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130454	All targets in OG5_130454
Schistosoma japonicum	Serine/threonine-protein kinase Chk1, putative	Get druggable targets OG5_130454	All targets in OG5_130454
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130454	All targets in OG5_130454

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	WD repeat domain phosphoinositide-interacting protein, putative	cyclin-dependent kinase 2 associated protein 1	87 aa	72 aa	31.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0369	0.1024
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0369	0.1024
Schistosoma mansoni	lamin	0.0057	0.0577	0.1763
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.024	0.0734
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0369	0.1126
Brugia malayi	glutaminase DH11.1	0.0272	0.3276	0.4311
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1983	0.6055
Echinococcus multilocularis	GPCR, family 2	0.0065	0.0678	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0564	0.1723
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0207	0.2455	0.7494
Echinococcus granulosus	lamin dm0	0.0057	0.0577	0.2052
Echinococcus granulosus	muscleblind protein	0.0169	0.1983	0.7048
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0054	0.0071
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0369	0.1024
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0445	0.1358
Echinococcus multilocularis	lamin dm0	0.0057	0.0577	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0235	0.2814	0.8591
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.1397	0.3538
Echinococcus granulosus	GPCR family 2	0.0065	0.0678	0.2411
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.024	0.0734
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.2535	0.7739
Brugia malayi	Intermediate filament tail domain containing protein	0.0057	0.0577	0.076
Leishmania major	hypothetical protein, conserved	0.0041	0.0369	0.2345
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0065	0.0678	0.0678
Onchocerca volvulus		0.0057	0.0577	0.1988
Schistosoma mansoni	intermediate filament proteins	0.0057	0.0577	0.1763
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0459	0.0605
Schistosoma mansoni	hypothetical protein	0.0141	0.1633	0.4984
Brugia malayi	latrophilin 2 splice variant baaae	0.0141	0.1633	0.2149
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0065	0.0678	0.2071
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0369	0.0369
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0369	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0369	0.1126
Brugia malayi	Muscleblind-like protein	0.0169	0.1983	0.261
Schistosoma mansoni	lamin	0.0057	0.0577	0.1763
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0445	0.1358
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0028	0.0204	0.0204
Brugia malayi	hypothetical protein	0.0235	0.2814	0.3704
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0054	0.0071
Toxoplasma gondii	aldehyde dehydrogenase	0.0123	0.1397	1
Brugia malayi	intermediate filament protein	0.0057	0.0577	0.076
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0369	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0204	0.0623
Trichomonas vaginalis	glutaminase, putative	0.0272	0.3276	1
Echinococcus granulosus	intermediate filament protein	0.0057	0.0577	0.2052
Loa Loa (eye worm)	glutaminase 2	0.0272	0.3276	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0191	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0141	0.1633	0.4984
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0445	0.0445
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0031	0.0243	0.074
Onchocerca volvulus		0.0041	0.0369	0.1269
Echinococcus multilocularis	muscleblind protein 1	0.0169	0.1983	0.1983
Onchocerca volvulus	Diphthamide biosynthesis protein 7 homolog	0.0188	0.2222	0.7649
Brugia malayi	cytoplasmic intermediate filament protein	0.0031	0.0243	0.0319
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0054	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0369	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0123	0.1397	0.1397
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.024	0.0854
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0369	0.1126
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0445	0.1581
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0445	0.1358
Schistosoma mansoni	hypothetical protein	0.0048	0.0459	0.1403
Echinococcus multilocularis	musashi	0.0057	0.0577	0.0577
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0065	0.0678	0.0678
Echinococcus multilocularis	Cyclin dependent kinase 2 associated protein	0.0188	0.2222	0.2222
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2455	0.7494
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0054	0.0164
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0054	0.0054
Echinococcus multilocularis	muscleblind protein	0.0169	0.1983	0.1983
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0191	0.0583
Schistosoma mansoni	hypothetical protein	0.0065	0.0678	0.2071
Loa Loa (eye worm)	glutaminase	0.0272	0.3276	1
Trichomonas vaginalis	set domain proteins, putative	0.0243	0.2905	0.8725
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0207	0.2455	0.3231
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0123	0.1397	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0369	0.1024
Onchocerca volvulus		0.0041	0.0369	0.1269
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.1397	0.4266
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0369	0.5
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0028	0.0204	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0031	0.024	0.0734
Brugia malayi	hypothetical protein	0.0616	0.7598	1
Brugia malayi	Latrophilin receptor protein 2	0.0065	0.0678	0.0893
Schistosoma mansoni	serine/threonine protein kinase	0.0202	0.2397	0.7317
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0054	0.0191
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0445	0.0445
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0369	0.1024
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0445	0.0585
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0369	0.0485
Schistosoma mansoni	glutaminase	0.0272	0.3276	1
Schistosoma mansoni	hypothetical protein	0.0065	0.0678	0.2071
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0369	0.1024
Mycobacterium ulcerans	glutaminase	0.0272	0.3276	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.1397	0.3538
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0369	0.1126
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.024	0.0734
Schistosoma mansoni	hypothetical protein	0.0065	0.0678	0.2071
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0369	0.1126
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.024	0.024
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0054	0.0054
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.024	0.1389
Echinococcus granulosus	lamin	0.0057	0.0577	0.2052
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0369	0.1311
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0369	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.024	0.024
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0065	0.0678	0.2411
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0226	0.0804
Brugia malayi	beta-lactamase	0.0041	0.0369	0.0485
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0065	0.0678	0.0893
Brugia malayi	beta-lactamase family protein	0.0041	0.0369	0.0485
Onchocerca volvulus		0.0031	0.024	0.0827
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0202	0.2397	0.7317
Onchocerca volvulus		0.0048	0.0459	0.1581
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.1397	0.4266
Schistosoma mansoni	hypothetical protein	0.0065	0.0678	0.2071
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0369	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.1397	0.3538
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0369	0.1126
Schistosoma mansoni	deleted in oral cancer 1/cdk2-associated protein-like	0.0188	0.2222	0.6784
Loa Loa (eye worm)	hypothetical protein	0.0188	0.2222	0.6784
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0369	0.1024
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0057	0.0577	0.1763
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0123	0.1397	0.4365
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0459	0.1403
Brugia malayi	Pre-SET motif family protein	0.0031	0.024	0.0316
Brugia malayi	Pre-SET motif family protein	0.0213	0.2535	0.3336
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0123	0.1397	0.4965
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0577	0.1763
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0678	0.2071
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0054	0.0164
Echinococcus granulosus	survival motor neuron protein 1	0.0235	0.2814	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0369	0.1126
Echinococcus multilocularis	lamin	0.0057	0.0577	0.0577
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0369	0.1126
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0261	0.3132	1
Brugia malayi	Protein kinase domain containing protein	0.0202	0.2397	0.3154
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0369	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0054	0.0054
Echinococcus multilocularis	survival motor neuron protein 1	0.0235	0.2814	0.2814
Onchocerca volvulus		0.0041	0.0369	0.1269
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1983	0.6055
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0207	0.2455	0.3231
Echinococcus granulosus	Cyclin dependent kinase 2 associated protein	0.0188	0.2222	0.7897
Loa Loa (eye worm)	intermediate filament protein	0.0057	0.0577	0.1763
Brugia malayi	beta-lactamase family protein	0.0041	0.0369	0.0485
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0065	0.0678	0.2411
Plasmodium vivax	SET domain protein, putative	0.0031	0.024	0.5923
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0369	0.1024
Onchocerca volvulus		0.0057	0.0577	0.1988
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0369	0.1126
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0445	0.1581
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0445	0.1358
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0369	1
Toxoplasma gondii	ABC1 family protein	0.0041	0.0369	0.2345
Onchocerca volvulus		0.0243	0.2905	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.024	0.0734
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0369	0.1024

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.07 uM	Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29 cells	ChEMBL.	18547806
IC50 (binding)	= 0.01 uM	Inhibition of Chk1	ChEMBL.	18547806
IC50 (binding)	= 5.5 uM	Inhibition of Cdk1	ChEMBL.	18547806

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18547806

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: CHEMBL513191

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 1008085