TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.437 | Formula: C26H27BrF3N7O3
H donors: 2 H acceptors: 6 LogP: 5.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CCC1Nc2ncnc(c2N(C1=O)Cc1ccc(cc1)Br)N1CCN(CC1)c1ccccn1
InChi: 1S/C24H26BrN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7)
InChiKey: LXGWSZVHRVLKAI-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	NLR family, pyrin domain containing 3	Starlite/ChEMBL	No references
Candida albicans	multidrug resistance protein CDR1 originally isolated by ability to functionally substitute for S. cerevisiae PDR5 (YOR153W) ABC	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Escherichia coli	beta-D-galactosidase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	potential ABC transporter whose deletion does not affect fluconazole resistance	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	similar to S. cerevisiae PDR5 (YOR153W)	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma cruzi	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	multidrug resistance protein CDR1 originally isolated by ability to functionally substitute for S. cerevisiae PDR5 (YOR153W) ABC	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	potential ABC transporter similar to S. cerevisiae YOL075C	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma brucei	ATP-binding cassette protein, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	identical to C terminus of nonallelic CaP19.919	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	similar to S. cerevisiae PDR5 (YOR153W)	Get druggable targets OG5_126574	All targets in OG5_126574
Schistosoma mansoni	ABC transporter	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	N terminal 2/3 of Opaque-specific ABC transporter	Get druggable targets OG5_126574	All targets in OG5_126574
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	Get druggable targets OG5_126574	All targets in OG5_126574
Giardia lamblia	ABC transporter	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma brucei gambiense	ATP-binding cassette protein, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	potential ABC transporter whose deletion does not affect fluconazole resistance	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma cruzi	ATP-binding cassette protein, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania mexicana	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	identical to C terminus of nonallelic CaP19.919	Get druggable targets OG5_126574	All targets in OG5_126574
Plasmodium knowlesi	ABC transporter G family member 2, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Loa Loa (eye worm)	ABC transporter	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	multidrug resistance protein CDR1 originally isolated by ability to functionally substitute for S. cerevisiae PDR5 (YOR153W) ABC	Get druggable targets OG5_126574	All targets in OG5_126574
Plasmodium vivax	ABC transporter G family member 2, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	potential ABC transporter similar to S. cerevisiae YOL075C	Get druggable targets OG5_126574	All targets in OG5_126574
Echinococcus granulosus	ATP binding cassette sub family G	Get druggable targets OG5_126574	All targets in OG5_126574
Schistosoma japonicum	ko:K05681 ATP-binding cassette, subfamily G (WHITE), member 2, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Brugia malayi	ABC transporter family protein	Get druggable targets OG5_126574	All targets in OG5_126574
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania braziliensis	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma congolense	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma brucei gambiense	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Echinococcus multilocularis	ATP binding cassette sub family G	Get druggable targets OG5_126574	All targets in OG5_126574
Plasmodium falciparum	ABC transporter G family member 2	Get druggable targets OG5_126574	All targets in OG5_126574
Echinococcus granulosus	ATP binding cassette sub family G	Get druggable targets OG5_126574	All targets in OG5_126574
Cryptosporidium parvum	ABC transporter, AAA domain	Get druggable targets OG5_126574	All targets in OG5_126574
Neospora caninum	hypothetical protein	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	Get druggable targets OG5_126574	All targets in OG5_126574
Echinococcus granulosus	ATP binding cassette sub family G	Get druggable targets OG5_126574	All targets in OG5_126574
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	potential ABC family transporter similar to S. cerevisiae YNR070W	Get druggable targets OG5_126574	All targets in OG5_126574
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	Get druggable targets OG5_126574	All targets in OG5_126574
Cryptosporidium hominis	ABC transporter protein	Get druggable targets OG5_126574	All targets in OG5_126574
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania braziliensis	ATP-binding cassette protein, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Plasmodium berghei	ABC transporter G family member 2, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Entamoeba histolytica	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	multidrug resistance ABC transporter similar to S. cerevisiae PDR5 (YOR153W)	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma brucei	ABC transporter, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	potential ABC family transporter similar to S. cerevisiae YNR070W	Get druggable targets OG5_126574	All targets in OG5_126574
Echinococcus multilocularis	ATP binding cassette sub family G	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania donovani	ATP-binding cassette protein subfamily G, member 4, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_132459	All targets in OG5_132459
Candida albicans	multidrug resistance ABC transporter similar to S. cerevisiae PDR5 (YOR153W)	Get druggable targets OG5_126574	All targets in OG5_126574
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	Get druggable targets OG5_126574	All targets in OG5_126574
Echinococcus multilocularis	ATP binding cassette sub family G	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1	Get druggable targets OG5_126574	All targets in OG5_126574
Candida albicans	N terminal 2/3 of Opaque-specific ABC transporter	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania infantum	ATP-binding cassette protein subfamily G, member 4, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Schistosoma japonicum	ATP-binding cassette sub-family G member 1, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Trypanosoma congolense	ATP-binding cassette protein, putative	Get druggable targets OG5_126574	All targets in OG5_126574
Trichomonas vaginalis	glycoside hydrolase, putative	Get druggable targets OG5_132459	All targets in OG5_132459

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	beta-galactosidase, putative	0.0198	0.5963	0.5963
Echinococcus granulosus	geminin	0.0205	0.6201	1
Entamoeba histolytica	beta-galactosidase, putative	0.0134	0.377	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6201	1
Trichomonas vaginalis	beta-mannosidase, putative	0.0064	0.1395	0.1395
Brugia malayi	Glycosyl hydrolases family 2, sugar binding domain containing protein	0.0069	0.1578	1
Brugia malayi	manba-prov protein	0.0064	0.1395	0.8842
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0	0.5
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0041	0.061	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1262	0.7996
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.0041	0.061	0.0984
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0198	0.5963	0.5963
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0041	0.061	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1262	0.7996
Loa Loa (eye worm)	hypothetical protein	0.0041	0.061	0.3869
Brugia malayi	Beta-glucuronidase precursor	0.0064	0.1395	0.8842
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0041	0.061	1
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.0037	0.0471	0.076
Echinococcus multilocularis	geminin	0.0205	0.6201	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0	0.5
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.0041	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.061	0.3868
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0041	0.061	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.6201	1
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.0037	0.0471	0.076
Echinococcus granulosus	lysosomal protective protein	0.0041	0.061	0.0984
Brugia malayi	Serine carboxypeptidase F41C3.5 precursor	0.0041	0.061	0.3869
Schistosoma mansoni	hypothetical protein	0.0024	0.001	0.0016
Echinococcus multilocularis	lysosomal protective protein	0.0041	0.061	0.0984
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	0.0041	0.061	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0041	0.061	1
Loa Loa (eye worm)	glycosyl hydrolase family 2	0.0069	0.1578	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1262	0.7996
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.0041	0.061	0.0984
Schistosoma mansoni	hypothetical protein	0.0187	0.5615	0.9055
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0041	0.061	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1262	0.7996
Loa Loa (eye worm)	beta-glucuronidase	0.0064	0.1395	0.8842
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.061	0.3868
Schistosoma mansoni	beta-mannosidase	0.0064	0.1395	0.225
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0041	0.061	1
Schistosoma mansoni	hypothetical protein	0.0041	0.061	0.0984

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	12.4 uM	PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	= 0.43 uM	PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	= 3.3 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]	ChEMBL.	No reference
IC50 (functional)	= 3.71 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]	ChEMBL.	No reference
Potency (functional)	3.6626 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)	5.8048 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)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	ChEMBL.	No reference
Potency (functional)	79.4328 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)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL2001888

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 1637862