TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.079 | Formula: C32H29ClN8O
H donors: 3 H acceptors: 4 LogP: 6.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1cccc(c1)Cl)NC1CCN(CC1)Cc1ccc(cc1)c1nnc2n1c1cccnc1[nH]c1c2cccc1
InChi: 1S/C32H29ClN8O/c33-23-5-3-6-25(19-23)36-32(42)35-24-14-17-40(18-15-24)20-21-10-12-22(13-11-21)30-38-39-31-26-7-1-2-8-27(26)37-29-28(41(30)31)9-4-16-34-29/h1-13,16,19,24H,14-15,17-18,20H2,(H,34,37)(H2,35,36,42)
InChiKey: WXZMWRDFSOFCHR-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	v-akt murine thymoma viral oncogene homolog 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	serine/threonine-protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma brucei gambiense	rac serine-threonine kinase, putative,protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	serine threonine protein kinase nrc	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	ko:K08792 serum/glucocorticoid regulated kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma mansoni	serine/threonine-protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	ko:K07390 monothiol glutaredoxin, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	serine/threonine protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	RAC serine/threonine-protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Candida albicans	likely protein kinase similar to S. cerevisiae YPK2 (YMR104C)	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium yoelii	kinase Akt/PKB-related	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Candida albicans	protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Loa Loa (eye worm)	AGC/AKT protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Brugia malayi	p70 ribosomal S6 kinase beta	Get druggable targets OG5_126635	All targets in OG5_126635
Neospora caninum	Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium knowlesi	RAC-beta serine/threonine protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma congolense	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit beta-1, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma cruzi	Protein kinase B	Get druggable targets OG5_126635	All targets in OG5_126635
Toxoplasma gondii	AGC kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	Glutaredoxin protein 5	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Giardia lamblia	Kinase, AGC PKA	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	Glutaredoxin protein 5	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma cruzi	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	ko:K04456 RAC serine/threonine-protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma cruzi	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	rac serine:threonine kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase 2, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma brucei	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium berghei	rac-beta serine/threonine protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635

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
Brugia malayi	hypothetical protein	0.0014	0.0096	0.0169
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0014	0.0207	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0081	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.1939	0.8958
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0014	0.0207	0.5
Schistosoma mansoni	rab6-interacting	0.0014	0.0096	0.0096
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0014	0.0207	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0014	0.0207	0.0207
Echinococcus multilocularis	acetylcholinesterase	0.0052	0.5685	0.5685
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0038	0.3628	0.6382
Loa Loa (eye worm)	AGC/AKT protein kinase	0.004	0.3992	0.7021
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.1939	0.3411
Brugia malayi	Cytochrome P450 family protein	0.0026	0.1939	0.3411
Brugia malayi	cytochrome P450	0.0014	0.0207	0.0364
Brugia malayi	Protein kinase domain containing protein	0.004	0.3992	0.7021
Schistosoma mansoni	polycystin 1-related	0.0014	0.0096	0.0096
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0052	0.5685	0.5685
Loa Loa (eye worm)	hypothetical protein	0.0052	0.5685	1
Brugia malayi	jmjC domain containing protein	0.0039	0.3805	0.6693
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0014	0.0207	0.5
Leishmania major	cytochrome p450-like protein	0.0026	0.1939	1
Echinococcus multilocularis		0.0014	0.0207	0.0207
Echinococcus granulosus	lipoxygenase domain containing protein	0.0014	0.0096	0.0096
Brugia malayi	Doublecortin family protein	0.0014	0.0096	0.0169
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0014	0.0207	0.5
Schistosoma mansoni	lipoxygenase	0.0057	0.6422	0.6422
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0014	0.0207	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.1939	0.3411
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0096	0.0169
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0014	0.0207	0.5
Schistosoma mansoni	lipoxygenase	0.0081	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0039	0.3805	0.3805
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0014	0.0207	0.5
Brugia malayi	jmjC domain containing protein	0.0039	0.3805	0.6693
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.1939	0.8958
Echinococcus multilocularis	Glutaredoxin protein 5	0.0025	0.1737	0.1737
Brugia malayi	Carboxylesterase family protein	0.0052	0.5685	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0014	0.0207	0.5
Trypanosoma cruzi	Protein kinase B	0.0028	0.2141	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0028	0.2141	0.2141
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0014	0.0207	0.5
Brugia malayi	hypothetical protein	0.0014	0.0096	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0052	0.5685	1
Echinococcus granulosus	RUN	0.0014	0.0096	0.0096
Echinococcus granulosus	carboxylesterase 5A	0.0052	0.5685	0.5685
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0025	0.1778	0.1778
Loa Loa (eye worm)	cytochrome P450 family protein	0.0041	0.4055	0.7132
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.3805	0.3805
Echinococcus multilocularis	RUN	0.0014	0.0096	0.0096
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0025	0.1778	0.8122
Schistosoma mansoni	hypothetical protein	0.0014	0.0096	0.0096
Echinococcus multilocularis	nervana 2	0.0025	0.1737	0.1737
Schistosoma mansoni	serine/threonine-protein kinase	0.0028	0.2141	0.2141
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0207	0.0364
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0025	0.1778	0.1778
Schistosoma mansoni	hypothetical protein	0.0014	0.0207	0.0207
Schistosoma mansoni	loxhd1	0.0014	0.0096	0.0096
Echinococcus multilocularis	Polycystic kidney disease protein	0.0014	0.0096	0.0096
Echinococcus granulosus	Glutaredoxin protein 5	0.0025	0.1737	0.1737
Brugia malayi	Cytochrome P450 family protein	0.0026	0.1939	0.3411
Brugia malayi	Cytochrome P450 family protein	0.0041	0.4055	0.7132
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Echinococcus multilocularis	nervana 2	0.0025	0.1737	0.1737
Mycobacterium leprae	Conserved hypothetical protein	0.0014	0.0207	0.5
Entamoeba histolytica	protein kinase, putative	0.004	0.3992	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0025	0.1778	0.1778
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0014	0.0207	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.004	0.3992	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0028	0.2141	0.5363
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0039	0.3805	0.3805
Echinococcus granulosus	acetylcholinesterase	0.0052	0.5685	0.5685
Onchocerca volvulus		0.0014	0.0096	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0014	0.0207	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0052	0.5685	0.5685
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.3805	0.3805
Entamoeba histolytica	protein kinase, putative	0.004	0.3992	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0096	0.0169
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0014	0.0207	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.1939	1
Trichomonas vaginalis	AGC family protein kinase	0.0015	0.0363	0.091
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0014	0.0207	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.3805	0.6693
Entamoeba histolytica	protein kinase, putative	0.0038	0.3628	0.909
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0014	0.0207	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0014	0.0207	0.5
Schistosoma mansoni	cytochrome P450	0.0014	0.0207	0.0207
Toxoplasma gondii	AGC kinase	0.0038	0.3628	1
Schistosoma mansoni	rab6-interacting	0.0014	0.0096	0.0096
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0014	0.0207	0.5
Brugia malayi	Carboxylesterase family protein	0.0052	0.5685	1
Loa Loa (eye worm)	carboxylesterase	0.0052	0.5685	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0014	0.0096	0.0096
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0028	0.2141	0.5363
Onchocerca volvulus		0.0014	0.0096	0.5
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.1939	0.3411
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0014	0.0096	0.0096
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0025	0.1778	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0038	0.3628	0.6382
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0028	0.2141	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0014	0.0096	0.0096
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0014	0.0207	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0014	0.0207	0.5
Mycobacterium leprae	putative cytochrome p450	0.0014	0.0207	0.5
Loa Loa (eye worm)	doublecortin family protein	0.0014	0.0096	0.0169
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Echinococcus granulosus	nervana 2	0.0025	0.1737	0.1737
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0014	0.0207	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.0028	0.2141	0.2141
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0025	0.1778	1
Echinococcus granulosus	serine/threonine protein kinase	0.0028	0.2141	0.2141
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0014	0.0096	0.0096
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.3805	0.3805
Echinococcus multilocularis	carboxylesterase 5A	0.0052	0.5685	0.5685
Entamoeba histolytica	protein kinase 2, putative	0.0025	0.1778	0.4453
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.1939	0.4577
Schistosoma mansoni	jumonji domain containing protein	0.0039	0.3805	0.3805
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0025	0.1737	0.1737
Giardia lamblia	Kinase, AGC PKA	0.0025	0.1778	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.3805	0.3805
Trichomonas vaginalis	AGC family protein kinase	0.004	0.3992	1
Loa Loa (eye worm)	cytochrome P450	0.0014	0.0207	0.0364
Loa Loa (eye worm)	acetylcholinesterase 1	0.0052	0.5685	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0025	0.1737	0.1737
Echinococcus granulosus	nervana 2	0.0025	0.1737	0.1737
Echinococcus granulosus	acetylcholinesterase	0.0052	0.5685	0.5685

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1200 nM	BindingDB_Patents: Biochemical Assay. Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.	ChEMBL.	No reference

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: CHEMBL3684485

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 1984989