TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 616.069 | Formula: C27H34ClN9O6
H donors: 4 H acceptors: 5 LogP: 0.48 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: NC(=N)CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(nn1C)OCC1(C)OC(=O)C(=C)C1.Cl
InChi: 1S/C27H33N9O6.ClH/c1-15-11-27(2,42-26(15)40)14-41-22-10-20(36(5)33-22)25(39)32-17-9-19(35(4)13-17)24(38)31-16-8-18(34(3)12-16)23(37)30-7-6-21(28)29;/h8-10,12-13H,1,6-7,11,14H2,2-5H3,(H3,28,29)(H,30,37)(H,31,38)(H,32,39);1H
InChiKey: HQONWTIRCPEIRR-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.206	1	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.206	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0019	0.0028	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0029	0.0074	0.0047
Mycobacterium leprae	Conserved hypothetical protein	0.0019	0.0028	0.5
Loa Loa (eye worm)	cytochrome P450	0.0019	0.0028	0.0028
Loa Loa (eye worm)	cytochrome P450 family protein	0.0061	0.0232	0.0232
Brugia malayi	Cytochrome P450 family protein	0.0061	0.0232	0.0204
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0019	0.0028	0.5
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0074	0.0047
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0074	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0066
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0029	0.0074	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0019	0.0028	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Echinococcus multilocularis	Serine:threonine protein kinase PLK4	0.0797	0.383	0.3813
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0095	0.0095
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0019	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0066
Schistosoma mansoni	nephrin	0.003	0.0078	0.0051
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0019	0.0028	0.5
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.003	0.0082	0.0054
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0027	0.0066	0.0038
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0019	0.0028	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.0027	0.0066	0.0038
Echinococcus multilocularis	Immunoglobulin	0.0027	0.0066	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0066
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0019	0.0028	0.5
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.206	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0066
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0074	0.0074
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.206	1	1
Brugia malayi	hypothetical protein	0.0027	0.0066	0.0038
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0019	0.0028	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0027	0.0066	0.0038
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0.0074	0.0047
Trypanosoma cruzi	polo-like protein kinase, putative	0.206	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0095	0.0095
Echinococcus multilocularis	Immunoglobulin	0.0027	0.0066	0.0038
Giardia lamblia	Kinase, PLK	0.206	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0019	0.0028	0.5
Echinococcus granulosus	Serine:threonine protein kinase PLK4	0.0797	0.383	0.3813
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0019	0.0028	0.5
Mycobacterium leprae	putative cytochrome p450	0.0019	0.0028	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0019	0.0028	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0027	0.0066	0.0038
Schistosoma mansoni	cell adhesion molecule	0.003	0.0082	0.0054
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	0.0831	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0066
Onchocerca volvulus	Serine\/threonine kinase homolog	0.206	1	1
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0019	0.0028	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0074	0.0074
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0.0074	0.0047
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.206	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0019	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0066	0.0066
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0019	0.0028	0.5
Echinococcus multilocularis	roundabout 2	0.0033	0.0095	0.0067
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0027	0.0066	0.0038
Echinococcus granulosus	twitchin	0.0038	0.0116	0.0089
Schistosoma mansoni	kinase	0.2004	0.9727	0.9726
Echinococcus granulosus	Immunoglobulin	0.0027	0.0066	0.0038
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0019	0.0028	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0019	0.0028	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0019	0.0028	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0019	0.0028	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.206	1	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0019	0.0028	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0156	0.0695	0.0027
Echinococcus granulosus	neuroglian	0.003	0.0078	0.0051
Loa Loa (eye worm)	CYP4Cod1	0.0029	0.0074	0.0074
Trypanosoma brucei	polo-like protein kinase	0.206	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0184	0.0831	0.0806
Echinococcus granulosus	defective proboscis extension response	0.0027	0.0066	0.0038
Echinococcus granulosus	roundabout 2	0.0033	0.0095	0.0067
Echinococcus multilocularis	neuroglian	0.003	0.0078	0.0051
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0019	0.0028	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.206	1	1
Schistosoma mansoni	vesicular amine transporter	0.0027	0.0066	0.0038
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0019	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0082	0.0082
Leishmania major	cytochrome p450-like protein	0.0029	0.0074	0.0047
Entamoeba histolytica	serine/threonine protein kinase, putative	0.206	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.8 uM	Inhibitory concentration of the compound required to inhibit human T-lymphoblast Molt4 cells proliferation	ChEMBL.	15139766
IC50 (functional)	= 6.8 uM	Antiproliferative activity against human Molt/4 cells	ChEMBL.	17081759
IC50 (functional)	= 8.02 uM	Inhibitory concentration of the compound required to inhibit murine leukemia L1210 cells proliferation	ChEMBL.	15139766
IC50 (functional)	= 8.02 uM	Antiproliferative activity against mouse L1210 cells	ChEMBL.	17081759
IC50 (functional)	= 9.6 uM	Inhibitory concentration of the compound required to inhibit human T-lymphoblast CEM cells proliferation	ChEMBL.	15139766
IC50 (functional)	= 9.6 uM	Antiproliferative activity against human CEM cells	ChEMBL.	17081759
IC50 (functional)	= 27.6 uM	Inhibitory concentration of the compound required to inhibit murine mammary carcinoma FM3A cells proliferation	ChEMBL.	15139766
IC50 (functional)	= 27.6 uM	Antiproliferative activity against mouse FM3A cells	ChEMBL.	17081759

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15139766
Mus musculus	ChEMBL23	15139766

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: CHEMBL542430

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 1032856