TDR Targets

Basic information

Technical information

TDR Targets ID: 328843
Name: 3,3,3-trifluoro-N-phenethyl-N-[[2-(trifluorom ethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a ]benzimidazol-1-yl]methyl]propan-1-amine
MW: 572.587 | Formula: C31H30F6N4
H donors: 0 H acceptors: 1 LogP: 9.32 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: Cc1cc(C)c(c(c1)C)n1c2ccccc2n2c1nc(c2CN(CCC(F)(F)F)CCc1ccccc1)C(F)(F)F
InChi: 1S/C31H30F6N4/c1-20-17-21(2)27(22(3)18-20)41-25-12-8-7-11-24(25)40-26(28(31(35,36)37)38-29(40)41)19-39(16-14-30(32,33)34)15-13-23-9-5-4-6-10-23/h4-12,17-18H,13-16,19H2,1-3H3
InChiKey: CJNASRMXIQLUBN-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

3,3,3-trifluoro-N-phenethyl-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-1-imidazo[1,2-a]benzimidazolyl]methyl]-1-propanamine
[4-mesityl-2-(trifluoromethyl)imidazo[1,2-a]benzimidazol-1-yl]methyl-phenethyl-(3,3,3-trifluoropropyl)amine
3,3,3-trifluoro-N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[3,2-a]benzimidazol-1-yl]methyl]propan-1-amine
3,3,3-trifluoro-N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-1-imidazo[3,2-a]benzimidazolyl]methyl]propan-1-amine
2-phenylethyl-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[3,2-a]benzimidazol-1-yl]methyl]-(3,3,3-trifluoropropyl)amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	corticotropin releasing hormone receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	Get druggable targets OG5_130760	All targets in OG5_130760
Schistosoma japonicum	IPR001879,Hormone receptor, extracellular,domain-containing	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	corticotropin releasing hormone receptor 1	444 aa	445 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0191	0.3745	0.3716
Trichomonas vaginalis	conserved hypothetical protein	0.0067	0.0866	0.0824
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0204	0.4045	0.348
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0461	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.2889	0.2857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0366	0.7811	0.7801
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0087	0.1325	0.0737
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0635	0.0592
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0154	0.2889	0.2215
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0461	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0154	0.2889	0.2407
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0087	0.1325	0.1325
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0204	0.4045	0.348
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0154	0.2889	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0275	0.5694	0.5674
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.2889	0.2857
Entamoeba histolytica	hypothetical protein	0.0087	0.1325	0.1325
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0461	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0461	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0245	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.1556	0.1517
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0154	0.2889	0.2702
Brugia malayi	FAT domain containing protein	0.0067	0.0866	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1556	0.1556
Giardia lamblia	GTOR	0.0461	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0461	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0866	0.0866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.507	0.5047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0275	0.5694	0.5674
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.07	0.07
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0635	0.0635
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0366	0.7811	0.7801
Trypanosoma cruzi	target of rapamycin kinase 3	0.0367	0.782	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0249	0.5078	0.5056
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.2889	0.2857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.5631	0.5611
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.507	0.5047
Entamoeba histolytica	protein kinase rad3, putative	0.0087	0.1325	0.1325
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0257	0.0257
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0087	0.1325	0.0503
Loa Loa (eye worm)	phosphatidylinositol 3	0.0154	0.2889	0.2889
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0087	0.1325	0.1096
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0249	0.5078	0.5056
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0046	0.0046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.1325	0.1285
Entamoeba histolytica	protein kinase, putative	0.0032	0.0046	0.0046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0461	1	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0087	0.1325	0.1096
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1325	0.1325
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.1325	0.1285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0366	0.7811	0.7801
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0032	0.0046	0.0046
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0154	0.2889	0.2857
Schistosoma mansoni	hypothetical protein	0.0067	0.0866	0.0625
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0367	0.782	0.781
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0087	0.1325	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.6478	0.6462
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0343	0.7259	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0366	0.7811	0.7801
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0087	0.1325	0.1325
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0249	0.5078	0.5056
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0087	0.1325	0.1325
Echinococcus multilocularis	serine protein kinase ATM	0.0087	0.1325	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246
Toxoplasma gondii	FATC domain-containing protein	0.0087	0.1325	0.1826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0249	0.5078	0.5056
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0257	0.0257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0461	1	1
Loa Loa (eye worm)	hypothetical protein	0.0245	0.5	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0366	0.7811	0.7801
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0461	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0461	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0124	0.2172	0.2136
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0461	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0461	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0154	0.2889	0.2857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.1325	0.1285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0393	0.8436	0.8428
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1482	0.1482
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0461	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0461	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0367	0.782	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.2889	0.2857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0057	0.0635	0.0592
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0087	0.1325	0.0737
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0154	0.2889	0.2889
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0461	1	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0087	0.1325	0.1285
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0097	0.1556	0.2144
Entamoeba histolytica	protein kinase, putative	0.0032	0.0046	0.0046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0299	0.6247	0.6229
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.07	0.07
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0461	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0154	0.2889	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246
Echinococcus granulosus	serine protein kinase ATM	0.0087	0.1325	0.0503
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0218	0.4361	0.4335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.2889	0.2857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0275	0.5694	0.5674
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.507	0.5047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.5631	0.5611
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.7259	0.7246

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 618 nM	Binding affinity for human corticotropin releasing factor receptor 1	ChEMBL.	15982881
Ki (binding)	= 618 nM	Binding affinity for human corticotropin releasing factor receptor 1	ChEMBL.	15982881

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

PubChem: 20780070

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 328843