TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.637 | Formula: C29H28N6OS
H donors: 2 H acceptors: 4 LogP: 5.9 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2scc(n2)c2cccnc2)C)cc(c1)C(C)C
InChi: 1S/C29H28N6OS/c1-18(2)23-10-24(13-25(11-23)35-15-20(4)31-17-35)32-28(36)21-8-7-19(3)26(12-21)33-29-34-27(16-37-29)22-6-5-9-30-14-22/h5-18H,1-4H3,(H,32,36)(H,33,34)
InChiKey: YYBHKLYUXAWHPX-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	breakpoint cluster region	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	active breakpoint cluster region	Get druggable targets OG5_131841	All targets in OG5_131841
Echinococcus multilocularis	active breakpoint cluster region	Get druggable targets OG5_131841	All targets in OG5_131841

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
Echinococcus granulosus	Netrin receptor DCC	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0003	0	0.5
Brugia malayi	SPRY domain containing protein	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0003	0	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0084	0.6788	1
Brugia malayi	protein unc-22	0.0084	0.6788	1
Schistosoma mansoni	protein tyrosine phosphatase	0.0084	0.6788	1
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0084	0.6788	0.6788
Brugia malayi	Fibronectin type III domain containing protein	0.0084	0.6788	1
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0084	0.6788	0.6788
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.6788	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0084	0.6788	0.6788
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0084	0.6788	0.6788
Brugia malayi	Fibronectin type III domain containing protein	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0003	0	0.5
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.6788	1
Onchocerca volvulus		0.0084	0.6788	0.5
Loa Loa (eye worm)	lethal protein 805	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0003	0	0.5
Loa Loa (eye worm)	projectin	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0003	0	0.5
Mycobacterium leprae	putative cytochrome p450	0.0003	0	0.5
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0084	0.6788	0.6788
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Schistosoma mansoni	hemicentin	0.0084	0.6788	1
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0084	0.6788	0.6788
Trypanosoma cruzi	hypothetical protein, conserved	0.0084	0.6788	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0003	0	0.5
Onchocerca volvulus		0.0084	0.6788	0.5
Brugia malayi	hypothetical protein	0.0084	0.6788	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0003	0	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0003	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0003	0	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0084	0.6788	0.6788
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0084	0.6788	0.6788
Onchocerca volvulus		0.0084	0.6788	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Echinococcus granulosus	roundabout 2	0.0084	0.6788	0.6788
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0003	0	0.5
Onchocerca volvulus		0.0084	0.6788	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Schistosoma mansoni	nephrin	0.0084	0.6788	1
Loa Loa (eye worm)	UNCoordinated family member	0.0084	0.6788	1
Echinococcus granulosus	G1Y162 protein	0.0084	0.6788	0.6788
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0084	0.6788	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0084	0.6788	1
Brugia malayi	myotactin form A	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0003	0	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0003	0	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0003	0	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0084	0.6788	0.6788
Echinococcus multilocularis	anosmin 1	0.0084	0.6788	0.6788
Loa Loa (eye worm)	CAMK protein kinase	0.0084	0.6788	1
Echinococcus multilocularis	titin	0.0084	0.6788	0.6788
Schistosoma mansoni	cell adhesion molecule	0.0084	0.6788	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0084	0.6788	1
Echinococcus multilocularis	Netrin receptor DCC	0.0084	0.6788	0.6788
Brugia malayi	Fibronectin type III domain containing protein	0.0084	0.6788	1
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0084	0.6788	1
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0003	0	0.5
Schistosoma mansoni	factor for adipocyte differentiation	0.0084	0.6788	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0084	0.6788	0.6788
Leishmania major	hypothetical protein, conserved	0.0084	0.6788	1
Onchocerca volvulus		0.0084	0.6788	0.5
Brugia malayi	myotactin form B	0.0084	0.6788	1
Schistosoma mansoni	factor for adipocyte differentiation	0.0084	0.6788	1
Schistosoma mansoni	ephrin receptor	0.0084	0.6788	1
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0084	0.6788	1
Onchocerca volvulus		0.0084	0.6788	0.5
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Echinococcus granulosus	titin	0.0084	0.6788	0.6788
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0003	0	0.5
Echinococcus multilocularis	anosmin 1	0.0084	0.6788	0.6788
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0003	0	0.5
Brugia malayi	Protein-tyrosine phosphatase	0.0084	0.6788	1
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0084	0.6788	0.6788
Echinococcus multilocularis	active breakpoint cluster region	0.0122	1	1
Schistosoma mansoni	neuroglian	0.0084	0.6788	1
Echinococcus granulosus	anosmin 1	0.0084	0.6788	0.6788
Echinococcus multilocularis	usherin	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Echinococcus granulosus	titin	0.0084	0.6788	0.6788
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0084	0.6788	0.6788
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0084	0.6788	1
Echinococcus granulosus	Fibronectin type III	0.0084	0.6788	0.6788
Brugia malayi	Fibronectin type III domain containing protein	0.0084	0.6788	1
Echinococcus granulosus	usherin	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0003	0	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.1594	0.2349
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Echinococcus multilocularis	roundabout 2	0.0084	0.6788	0.6788
Schistosoma mansoni	cell adhesion molecule	0.0084	0.6788	1
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0084	0.6788	1
Schistosoma mansoni	titin	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0003	0	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0084	0.6788	0.6788
Schistosoma mansoni	hypothetical protein	0.0084	0.6788	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0003	0	0.5
Echinococcus granulosus	roundabout 2	0.0084	0.6788	0.6788
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Onchocerca volvulus		0.0084	0.6788	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0003	0	0.5
Echinococcus multilocularis	Fibronectin, type III	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0003	0	0.5
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0084	0.6788	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0003	0	0.5
Echinococcus granulosus	EG95	0.0084	0.6788	0.6788
Onchocerca volvulus		0.0084	0.6788	0.5
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0003	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0084	0.6788	1
Brugia malayi	Fibronectin type III domain containing protein	0.0084	0.6788	1
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0084	0.6788	0.6788
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0084	0.6788	0.6788
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0003	0	0.5
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0084	0.6788	0.6788
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0003	0	0.5
Schistosoma mansoni	titin	0.0084	0.6788	1
Echinococcus granulosus	anosmin 1	0.0084	0.6788	0.6788
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0084	0.6788	0.6788
Echinococcus granulosus	Netrin receptor DCC	0.0084	0.6788	0.6788
Schistosoma mansoni	myosin-binding protein-related	0.0084	0.6788	1
Echinococcus multilocularis	transfer RNA-Phe	0.0084	0.6788	0.6788
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0084	0.6788	0.6788
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0003	0	0.5
Schistosoma mansoni	cell adhesion molecule	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0003	0	0.5
Brugia malayi	hypothetical protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0003	0	0.5
Onchocerca volvulus		0.0084	0.6788	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Schistosoma mansoni	hypothetical protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0003	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0003	0	0.5
Onchocerca volvulus		0.0084	0.6788	0.5
Schistosoma mansoni	factor for adipocyte differentiation	0.0084	0.6788	1
Echinococcus granulosus	neuroglian	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0003	0	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0003	0	0.5
Schistosoma mansoni	cell adhesion molecule	0.0084	0.6788	1
Schistosoma mansoni	hypothetical protein	0.0084	0.6788	1
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Onchocerca volvulus		0.0084	0.6788	0.5
Echinococcus multilocularis	Netrin receptor DCC	0.0084	0.6788	0.6788
Echinococcus multilocularis	neuroglian	0.0084	0.6788	0.6788
Echinococcus granulosus	contactin	0.0084	0.6788	0.6788
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Echinococcus granulosus	nephrin	0.0084	0.6788	0.6788
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0003	0	0.5
Echinococcus granulosus	roundabout 2	0.0084	0.6788	0.6788
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Onchocerca volvulus		0.0084	0.6788	0.5
Onchocerca volvulus		0.0084	0.6788	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0003	0	0.5
Echinococcus multilocularis	roundabout 2	0.0084	0.6788	0.6788
Echinococcus multilocularis	anosmin 1	0.0084	0.6788	0.6788
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0003	0	0.5
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0003	0	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0084	0.6788	0.6788
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0084	0.6788	1
Brugia malayi	Lethal protein 805	0.0084	0.6788	1
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Mycobacterium leprae	Conserved hypothetical protein	0.0003	0	0.5
Onchocerca volvulus		0.0084	0.6788	0.5
Echinococcus multilocularis	cell adhesion molecule	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0003	0	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0003	0	0.5
Echinococcus granulosus	anosmin 1	0.0084	0.6788	0.6788
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0084	0.6788	0.6788
Schistosoma mansoni	titin	0.0084	0.6788	1
Brugia malayi	Lethal protein 805	0.0084	0.6788	1
Schistosoma mansoni	cell adhesion molecule	0.0084	0.6788	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Loa Loa (eye worm)	myotactin form A	0.0084	0.6788	1
Schistosoma mansoni	tripartite motif protein trim9	0.0084	0.6788	1
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0084	0.6788	1
Schistosoma mansoni	nephrin	0.0084	0.6788	1
Echinococcus granulosus	cell adhesion molecule	0.0084	0.6788	0.6788
Echinococcus multilocularis	roundabout 2	0.0084	0.6788	0.6788
Brugia malayi	Cytochrome P450 family protein	0.0022	0.1594	0.2349
Loa Loa (eye worm)	hypothetical protein	0.0084	0.6788	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0084	0.6788	0.6788
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0003	0	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.0084	0.6788	1
Echinococcus multilocularis	titin	0.0084	0.6788	0.6788
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0084	0.6788	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.6788	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 31 nM	Antiproliferative activity against human K562 cells	ChEMBL.	21376587
IC50 (binding)	= 177 nM	Inhibition of Bcr/Abl by FRET-based Z-lyte assay	ChEMBL.	21376587
IC50 (functional)	= 2910 nM	Antiproliferative activity against human imatinib-resistant K562 cells	ChEMBL.	21376587

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21376587

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: CHEMBL1760370

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 1526917