TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.586 | Formula: C24H30N4O2S
H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: NCCCN(C(c1nc2ccsc2c(=O)n1CC1CC1)CC)C(=O)c1ccc(cc1)C
InChi: 1S/C24H30N4O2S/c1-3-20(27(13-4-12-25)23(29)18-9-5-16(2)6-10-18)22-26-19-11-14-31-21(19)24(30)28(22)15-17-7-8-17/h5-6,9-11,14,17,20H,3-4,7-8,12-13,15,25H2,1-2H3
InChiKey: AHMZTBVDDWWCJE-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	kinesin family member 11	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	Kinesin motor domain, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma mansoni	kinesin eg-5	Get druggable targets OG5_128460	All targets in OG5_128460
Giardia lamblia	Kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium vivax	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Loa Loa (eye worm)	kinesin-like protein KLP2	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium falciparum	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus granulosus	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium hominis	kinesin-like boursin	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Entamoeba histolytica	kinesin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Brugia malayi	Kinesin motor domain containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium berghei	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Toxoplasma gondii	kinesin motor domain-containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Neospora caninum	hypothetical protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium knowlesi	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus multilocularis	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium parvum	kinesin-like boursin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma japonicum	ko:K10398 kinesin family member 11, putative	Get druggable targets OG5_128460	All targets in OG5_128460

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	esterase, putative	0.0071	0.0769	0.2402
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0769	0.9508
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.023	0.023
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0047	0.0047
Echinococcus multilocularis	chromobox protein 1	0.0067	0.0719	0.0719
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0074	0.0806	0.1257
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0074	0.0806	1
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.023	0.023
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0074	0.0806	1
Schistosoma mansoni	hypothetical protein	0.0333	0.4412	1
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.0719	0.2236
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0769	0.2402
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0074	0.0806	0.0806
Onchocerca volvulus		0.0041	0.0348	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0307	0.0307
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0397	0.4606
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0047	0.0047
Echinococcus granulosus	geminin	0.0333	0.4412	0.4412
Echinococcus multilocularis	muscleblind protein	0.0734	1	1
Echinococcus multilocularis	muscleblind protein 1	0.0734	1	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0071	0.0769	0.1195
Brugia malayi	Pre-SET motif family protein	0.0206	0.2655	0.2655
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0347	0.0536
Schistosoma mansoni	kinesin eg-5	0.0032	0.023	0.052
Echinococcus multilocularis	geminin	0.0333	0.4412	0.4412
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0417	0.0946
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0417	0.0417
Brugia malayi	beta-lactamase family protein	0.0071	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0734	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0074	0.0806	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0769	0.0769
Echinococcus granulosus	chromobox protein 1	0.0067	0.0719	0.0719
Echinococcus granulosus	muscleblind protein	0.0734	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0067	0.0719	0.2236
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0074	0.0806	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0074	0.0806	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0769	0.0769
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0047	0.0107
Trichomonas vaginalis	ap endonuclease, putative	0.0074	0.0806	0.2526
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0769	0.1743
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0074	0.0806	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0397	0.0397
Mycobacterium tuberculosis	Probable lipase LipD	0.0071	0.0769	0.1195
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0397	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0049	0.047	0.047
Mycobacterium tuberculosis	Conserved protein	0.0071	0.0769	0.1195
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0769	0.0769
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0253	0.0253
Onchocerca volvulus		0.0071	0.0769	0.2012
Brugia malayi	beta-lactamase	0.0071	0.0769	0.0769
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0347	0.0998
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0047	0.0107
Schistosoma mansoni	ap endonuclease	0.0074	0.0806	0.1827
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0417	0.0417
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0347	0.0998
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0047	0.0047
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0214	0.0323
Plasmodium vivax	kinesin-5	0.0032	0.023	0.0578
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0307	0.0397
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0453	0.6085	1
Onchocerca volvulus		0.0071	0.0769	0.2012
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0071	0.0769	0.0769
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0071	0.0769	0.9508
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0307	0.0866
Mycobacterium leprae	conserved hypothetical protein	0.0071	0.0769	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0074	0.0806	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0769	0.0769
Mycobacterium tuberculosis	Conserved protein	0.0071	0.0769	0.1195
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0769	0.0769
Schistosoma mansoni	ap endonuclease	0.0074	0.0806	0.1827
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0154	0.0356
Brugia malayi	beta-lactamase family protein	0.0071	0.0769	0.0769
Plasmodium vivax	hypothetical protein, conserved	0.0071	0.0769	0.9389
Mycobacterium leprae	Probable lipase LipE	0.0071	0.0769	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0074	0.0806	1
Mycobacterium ulcerans	beta-lactamase	0.0071	0.0769	0.9508
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0074	0.0806	0.0806
Loa Loa (eye worm)	hypothetical protein	0.003	0.0194	0.0194
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0769	0.2402
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0734	1	1
Brugia malayi	Pre-SET motif family protein	0.003	0.0194	0.0194
Mycobacterium tuberculosis	Conserved protein	0.0071	0.0769	0.1195
Mycobacterium ulcerans	hypothetical protein	0.0071	0.0769	0.9508
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0417	0.0417
Mycobacterium tuberculosis	Probable hydrolase	0.0071	0.0769	0.1195
Loa Loa (eye worm)	heterochromatin protein 1	0.0067	0.0719	0.0719
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0194	0.0194
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0769	0.2402
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0194	0.0194
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.2655	0.2655
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.047	0.047
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.047	0.047
Schistosoma mansoni	hypothetical protein	0.0333	0.4412	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0769	0.9508
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0769	0.2402
Loa Loa (eye worm)	beta-lactamase	0.0071	0.0769	0.0769
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0179	0.0179
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0074	0.0806	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0769	0.1743
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0214	0.2199
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0417	0.0417
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0071	0.0769	0.1195
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.044
Mycobacterium ulcerans	esterase/lipase LipP	0.0071	0.0769	0.9508
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0417	0.0417
Trichomonas vaginalis	ap endonuclease, putative	0.0074	0.0806	0.2526
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0397	0.0397
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0071	0.0769	0.0769
Schistosoma mansoni	hypothetical protein	0.0215	0.2778	0.6298
Giardia lamblia	Kinesin-5	0.0032	0.023	0.2404
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0047	0.0047
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0074	0.0806	1
Echinococcus multilocularis	chromobox protein 1	0.0067	0.0719	0.0719
Leishmania major	hypothetical protein, conserved	0.0071	0.0769	0.9508
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0417	0.0946
Leishmania major	DNA polymerase eta, putative	0.0031	0.0214	0.2199
Onchocerca volvulus		0.0071	0.0769	0.2012
Entamoeba histolytica	kinesin, putative	0.0032	0.023	0.2404
Schistosoma mansoni	hypothetical protein	0.0034	0.0253	0.0573
Echinococcus granulosus	dna polymerase eta	0.0044	0.0397	0.0397
Loa Loa (eye worm)	hypothetical protein	0.003	0.0194	0.0194
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.044
Mycobacterium ulcerans	lipase LipD	0.0071	0.0769	0.9508
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0071	0.0769	0.1195
Onchocerca volvulus		0.0235	0.3051	1
Brugia malayi	Heterochromatin protein 1	0.0067	0.0719	0.0719
Toxoplasma gondii	exonuclease III APE	0.0074	0.0806	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.047	0.047
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0307	0.0866
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0074	0.0806	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0397	0.4606
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0071	0.0769	0.1195
Toxoplasma gondii	ABC1 family protein	0.0071	0.0769	0.9389
Schistosoma mansoni	chromobox protein	0.0067	0.0719	0.1629
Echinococcus multilocularis	kinesin family 1	0.0247	0.3226	0.3226
Schistosoma mansoni	chromobox protein	0.0067	0.0719	0.1629
Leishmania major	DNA polymerase eta, putative	0.0044	0.0397	0.4606
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0071	0.0769	0.0769
Echinococcus granulosus	beta LACTamase domain containing family member	0.0071	0.0769	0.0769
Echinococcus granulosus	chromobox protein 1	0.0067	0.0719	0.0719
Trichomonas vaginalis	set domain proteins, putative	0.0235	0.3051	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0253	0.0253
Toxoplasma gondii	kinesin motor domain-containing protein	0.0032	0.023	0.0578
Echinococcus granulosus	kinesin family 1	0.0247	0.3226	0.3226
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0417	0.0417
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0047	0.0047
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0041	0.0348	0.0788
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0397	0.0899
Trypanosoma brucei	hypothetical protein, conserved	0.0071	0.0769	0.9508
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0769	0.2402
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0194	0.0194
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0074	0.0806	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0071	0.0769	0.1195
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0154	0.0356
Brugia malayi	chromobox protein homolog 3	0.0038	0.0307	0.0307
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0074	0.0806	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0194	0.044
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0417	0.0946

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.76 uM	Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay	ChEMBL.	21899292
IC50 (functional)	= 3.08 uM	Anticancer activity against human COLO205 cells after 72 hrs by MTS/PMS assay	ChEMBL.	21899292

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21899292

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: CHEMBL1829252

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 1114823