TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 546.583 | Formula: C31H29F3N4O2
H donors: 2 H acceptors: 1 LogP: 5.73 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=C(C)N(Cc2ccccc2)C(=N[C@H]1c1cccc(c1)C(F)(F)F)NCCc1c[nH]c2c1cccc2
InChi: 1S/C31H29F3N4O2/c1-20-27(29(39)40-2)28(22-11-8-12-24(17-22)31(32,33)34)37-30(38(20)19-21-9-4-3-5-10-21)35-16-15-23-18-36-26-14-7-6-13-25(23)26/h3-14,17-18,28,36H,15-16,19H2,1-2H3,(H,35,37)/t28-/m0/s1
InChiKey: IOMIDDAFFJWMCK-NDEPHWFRSA-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	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0026	0.0205	0.0324
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0201	0.0253
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0247	0.396	1
Schistosoma mansoni	smad	0.0025	0.0201	0.0253
Echinococcus multilocularis	Smad4	0.0025	0.0201	0.0253
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0315	0.0505
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0198	0.3136	0.7864
Giardia lamblia	Kinase, PLK	0.0198	0.3136	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Schistosoma mansoni	hypothetical protein	0.0032	0.0315	0.055
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0205	0.0336
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Brugia malayi	MH2 domain containing protein	0.0025	0.0201	0.0316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0247	0.396	1
Brugia malayi	MH2 domain containing protein	0.0025	0.0201	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1492	0.2443
Echinococcus granulosus	GPCR family 2	0.0032	0.0315	0.055
Brugia malayi	MH1 domain containing protein	0.0025	0.0201	0.0316
Schistosoma mansoni	DNA polymerase eta	0.0045	0.0542	0.1138
Schistosoma mansoni	hypothetical protein	0.0032	0.0315	0.055
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Schistosoma mansoni	serine/threonine protein kinase	0.0198	0.3136	0.7864
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Echinococcus granulosus	mothers against decapentaplegic 5	0.0025	0.0201	0.0253
Trypanosoma cruzi	DNA polymerase eta, putative	0.0045	0.0542	0.1447
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Trypanosoma cruzi	polo-like protein kinase, putative	0.0198	0.3136	1
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0603	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0025	0.0201	0.0316
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.0542	0.0879
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0315	0.0505
Trypanosoma cruzi	polo-like protein kinase, putative	0.0198	0.3136	1
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Echinococcus granulosus	geminin	0.0205	0.3245	0.8146
Leishmania major	hypothetical protein, conserved	0.0026	0.0205	0.0336
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0198	0.3136	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.1492	0.2443
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0103	0.0156
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0315	0.055
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Schistosoma mansoni	hypothetical protein	0.0032	0.0315	0.055
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0247	0.396	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.1437	0.4397
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Echinococcus multilocularis	geminin	0.0205	0.3245	0.8146
Brugia malayi	hypothetical protein	0.0017	0.0051	0.007
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.1437	0.4397
Leishmania major	DNA polymerase eta, putative	0.0032	0.0313	0.0691
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0247	0.396	0.6507
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0315	0.055
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0315	0.055
Schistosoma mansoni	Smad4	0.0025	0.0201	0.0253
Schistosoma mansoni	kinase	0.0101	0.1481	0.3573
Echinococcus granulosus	dna polymerase eta	0.0045	0.0542	0.1138
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Loa Loa (eye worm)	MH2 domain-containing protein	0.0372	0.608	1
Loa Loa (eye worm)	Smad1	0.0025	0.0201	0.0316
Loa Loa (eye worm)	MH1 domain-containing protein	0.0025	0.0201	0.0316
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0198	0.3136	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0103	0.0329
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0947	0.1546
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0315	0.0505
Echinococcus multilocularis	dna polymerase eta	0.0045	0.0542	0.1138
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Echinococcus granulosus	smad	0.0025	0.0201	0.0253
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0247	0.396	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0045	0.0542	0.1728
Loa Loa (eye worm)	transcription factor SMAD2	0.0372	0.608	1
Echinococcus granulosus	Smad4	0.0025	0.0201	0.0253
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0025	0.0201	0.0253
Leishmania major	DNA polymerase eta, putative	0.0045	0.0542	0.1447
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0247	0.396	1
Schistosoma mansoni	hypothetical protein	0.0205	0.3245	0.8146
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0205	0.0654
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0201	0.0253
Schistosoma mansoni	hypothetical protein	0.0205	0.3245	0.8146
Brugia malayi	Smad1	0.0025	0.0201	0.0316
Schistosoma mansoni	hypothetical protein	0.0032	0.0315	0.055
Brugia malayi	serine/threonine-protein kinase plk-2	0.0198	0.3136	0.5151
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0947	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0205	0.0324
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0032	0.0313	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0315	0.055
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0025	0.0201	0.0253
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0025	0.0201	0.0253
Trichomonas vaginalis	CAMK family protein kinase	0.0198	0.3136	1
Trypanosoma brucei	polo-like protein kinase	0.0198	0.3136	1
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0603	1	1
Trypanosoma brucei	unspecified product	0.002	0.0103	0.0329
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0205	0.0336
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.1492	0.2443
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0198	0.3136	0.5151
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0201	0.0253
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0603	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.1492	0.2443
Echinococcus multilocularis	smad	0.0025	0.0201	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0315	0.0505
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0198	0.3136	1
Brugia malayi	MH1 domain containing protein	0.0025	0.0201	0.0316
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0103	0.0329
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0025	0.0201	0.0253
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0247	0.396	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0247	0.396	1
Schistosoma mansoni	hypothetical protein	0.0069	0.0947	0.2189
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0103	0.0156
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0103	0.0329
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0247	0.396	0.6507
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0198	0.3136	0.7864
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0603	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0542	0.0879
Brugia malayi	MH2 domain containing protein	0.0372	0.608	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0315	0.055
Treponema pallidum	hypothetical protein	0.0603	1	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0103	0.0329
Trypanosoma cruzi	DNA polymerase eta, putative	0.0032	0.0313	0.0691

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]	ChEMBL.	No reference
IC50 (functional)	= 71 uM	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]	ChEMBL.	No reference
IC50 (functional)	> 100 uM	PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]	ChEMBL.	No reference
Potency (functional)	0.6513 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.5119 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1559298

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 1424505