TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.355 | Formula: C22H23Cl2N5O5
H donors: 4 H acceptors: 5 LogP: 2.07 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1[C@@H](CNCc2cc(Cl)ccc2OCc2ccc(cc2)Cl)O[C@H]([C@@H]1O)n1cnc(n1)C(=O)N
InChi: 1S/C22H23Cl2N5O5/c23-14-3-1-12(2-4-14)10-33-16-6-5-15(24)7-13(16)8-26-9-17-18(30)19(31)22(34-17)29-11-27-21(28-29)20(25)32/h1-7,11,17-19,22,26,30-31H,8-10H2,(H2,25,32)/t17-,18-,19-,22-/m1/s1
InChiKey: JFPPIFBNCSSHSK-JPAWQOSXSA-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	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

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
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0907	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0169	0.6111	0.6111
Echinococcus granulosus	lamin dm0	0.0031	0.0645	0.0624
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0358	0.0337
Schistosoma mansoni	eyes absent homolog	0.01	0.3376	1
Echinococcus multilocularis	muscleblind protein 1	0.0169	0.6111	0.6103
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1409	0.1334
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0645	0.0645
Echinococcus multilocularis	musashi	0.0031	0.0645	0.0624
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.012	0.0098
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0358	0.0275
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0358	0.0733
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0358	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.012	0.0034
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0358	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0623	0.0623
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0645	0.0645
Schistosoma mansoni	survival motor neuron protein	0.0055	0.1595	0.453
Echinococcus multilocularis	lamin dm0	0.0031	0.0645	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0169	0.6111	0.6111
Leishmania major	DNA polymerase eta, putative	0.0023	0.0358	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1409	0.139
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1409	0.139
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0358	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.3376	0.3376
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0358	0.0733
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0358	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0907	0.2419
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1586	0.1513
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0358	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0358	0.0275
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1409	0.396
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.4692	0.4692
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0645	0.0564
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0358	0.0358
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0358	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0358	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.012	0.0034
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0358	0.0337
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1586	0.1513
Brugia malayi	hypothetical protein	0.01	0.3376	0.3318
Brugia malayi	Muscleblind-like protein	0.0169	0.6111	0.6077
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1409	0.139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1409	0.396
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Echinococcus granulosus	intermediate filament protein	0.0031	0.0645	0.0624
Loa Loa (eye worm)	hypothetical protein	0.0017	0.012	0.012
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0358	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0645	0.0645
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.4692	0.4692
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0358	0.5
Brugia malayi	intermediate filament protein	0.0031	0.0645	0.0564
Schistosoma mansoni	hypothetical protein	0.0055	0.1595	0.453
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0907	0.0907
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0358	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0022	0.0022
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0086	0.0086
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0358	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1586	0.1586
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0358	0.0337
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1586	0.1586
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1409	0.396
Echinococcus granulosus	GPCR family 2	0.0017	0.012	0.0098
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0358	0.0337
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0358	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.1595	0.1522
Echinococcus multilocularis	GPCR, family 2	0.0017	0.012	0.0098
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0358	0.5
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0358	0.5
Brugia malayi	MH2 domain containing protein	0.0133	0.4692	0.4646
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Schistosoma mansoni	lamin	0.0031	0.0645	0.1614
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1409	0.139
Trypanosoma brucei	unspecified product	0.0023	0.0358	1
Echinococcus granulosus	lamin	0.0031	0.0645	0.0624
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.012	0.0098
Echinococcus granulosus	dna polymerase eta	0.0023	0.0358	0.0337
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0358	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.012	0.012
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0358	1
Echinococcus multilocularis	muscleblind protein	0.0169	0.6111	0.6103
Echinococcus granulosus	muscleblind protein	0.0169	0.6111	0.6103
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.012	0.0098
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0358	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0358	0.5
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0358	0.0733
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Onchocerca volvulus		0.0055	0.1595	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0358	1
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0645	0.1614
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0358	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1409	0.1409
Loa Loa (eye worm)	hypothetical protein	0.01	0.3376	0.3376
Echinococcus multilocularis	lamin	0.0031	0.0645	0.0624
Schistosoma mansoni	lamin	0.0031	0.0645	0.1614
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0358	0.0358
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0358	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.012	0.0098

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.631 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1868600

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 1076293