Detailed information for compound 996299

Basic information

Technical information
  • TDR Targets ID: 996299
  • Name: N-[2-(methyl-propan-2-ylamino)-3H-benzimidazo l-5-yl]-3-[4-(trifluoromethyl)phenyl]propanam ide
  • MW: 404.429 | Formula: C21H23F3N4O
  • H donors: 2 H acceptors: 2 LogP: 4.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)N(C(C)C)C)CCc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C21H23F3N4O/c1-13(2)28(3)20-26-17-10-9-16(12-18(17)27-20)25-19(29)11-6-14-4-7-15(8-5-14)21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,25,29)(H,26,27)
  • InChiKey: BAONEWWKELUVQJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(isopropyl-methyl-amino)-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
  • N-[2-(isopropyl-methylamino)-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
  • N-[2-(isopropyl-methyl-amino)-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propionamide
  • N-[2-(methyl-propan-2-yl-amino)-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melanin-concentrating hormone receptor 1 Starlite/ChEMBL 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0242 0.1066
Brugia malayi glutaminase DH11.1 0.0309 0.182 0.3534
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0075 0.0146
Echinococcus granulosus histone lysine methyltransferase setb 0.0122 0.0664 0.3194
Echinococcus granulosus smad 0.0024 0.0064 0.0166
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0042 0.0175 0.0278
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0031 0.006
Entamoeba histolytica protein kinase, putative 0.0104 0.0555 1
Mycobacterium leprae Possible D-ribose-binding protein 0.0268 0.1567 1
Treponema pallidum methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-1) 0.0268 0.1567 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0122 0.0664 0.3194
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0262
Plasmodium vivax ornithine aminotransferase, putative 0.0042 0.0175 0.0753
Brugia malayi Pre-SET motif family protein 0.0122 0.0664 0.129
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0053 0.024 0.0358
Echinococcus multilocularis mothers against decapentaplegic 5 0.0024 0.0064 0.0033
Onchocerca volvulus 0.0059 0.0275 0.0345
Schistosoma mansoni hypothetical protein 0.0341 0.2015 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0135 0.0525
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0262
Brugia malayi Smad1 0.0024 0.0064 0.0124
Mycobacterium tuberculosis Conserved protein 0.0036 0.0135 0.0347
Entamoeba histolytica protein kinase, putative 0.0104 0.0555 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0135 0.0309
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0135 0.0347
Loa Loa (eye worm) IRE protein kinase 0.0104 0.0555 0.1077
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0042 0.0175 0.0479
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0135 0.0347
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0135 0.0178
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0521 0.1012
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0135 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0042 0.0175 0.0479
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0106 0.0075
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0135 0.0347
Mycobacterium ulcerans hypothetical protein 0.0036 0.0135 0.0309
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0135 1
Schistosoma mansoni hypothetical protein 0.0067 0.0329 0.1503
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0135 0.0347
Schistosoma mansoni hypothetical protein 0.0031 0.0106 0.0378
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0521 0.1012
Trichomonas vaginalis set domain proteins, putative 0.0967 0.5873 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0135 0.0525
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0106 0.0075
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0042 0.0175 0.0428
Echinococcus granulosus lamin dm0 0.0026 0.0075 0.0224
Mycobacterium ulcerans glutaminase 0.0309 0.182 0.5316
Loa Loa (eye worm) Smad1 0.0024 0.0064 0.0124
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0216 0.0933
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0042 0.0175 0.0726
Echinococcus multilocularis smad 0.0024 0.0064 0.0033
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0262
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0117 0.0637 0.3055
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0507 0.3035 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0122 0.0664 0.0636
Brugia malayi Pre-SET motif family protein 0.085 0.5149 1
Mycobacterium tuberculosis Probable aminotransferase 0.0042 0.0175 0.0479
Echinococcus multilocularis ornithine aminotransferase 0.0042 0.0175 0.0144
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0042 0.0175 0.0428
Loa Loa (eye worm) hypothetical protein 0.0059 0.0275 0.0534
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0042 0.0175 0.0278
Loa Loa (eye worm) hypothetical protein 0.0031 0.0106 0.0205
Schistosoma mansoni hypothetical protein 0.0031 0.0106 0.0378
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0042 0.0175 0.0278
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0262
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0075 0.0146
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0476 0.2845 0.5525
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0262
Brugia malayi intermediate filament protein 0.0026 0.0075 0.0146
Brugia malayi beta-lactamase family protein 0.0036 0.0135 0.0262
Echinococcus multilocularis ornithine aminotransferase 0.0042 0.0175 0.0144
Trichomonas vaginalis glutaminase, putative 0.0309 0.182 0.3063
Echinococcus multilocularis tumor protein p63 0.0335 0.198 0.1955
Echinococcus granulosus mothers against decapentaplegic 5 0.0024 0.0064 0.0166
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0135 0.0347
Schistosoma mansoni lamin 0.0026 0.0075 0.0224
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0059 0.0275 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0106 0.0378
Onchocerca volvulus 0.0122 0.0664 0.1017
Leishmania major hypothetical protein, conserved 0.0036 0.0135 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0075 0.0146
Loa Loa (eye worm) hypothetical protein 0.0067 0.0329 0.0639
Schistosoma mansoni glutaminase 0.0309 0.182 0.9019
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0476 0.2845 0.9366
Plasmodium falciparum ornithine aminotransferase 0.0042 0.0175 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.0106 0.0075
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0135 0.0309
Loa Loa (eye worm) MH2 domain-containing protein 0.0358 0.2118 0.4113
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0042 0.0175 0.0753
Echinococcus granulosus intermediate filament protein 0.0026 0.0075 0.0224
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0024 0.0064 0.0033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0184 0.1046 0.512
Plasmodium vivax SET domain protein, putative 0.0122 0.0664 1
Onchocerca volvulus 0.0036 0.0135 0.0103
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0521 0.1012
Schistosoma mansoni o-methyltransferase 0.0059 0.0275 0.1231
Brugia malayi MH2 domain containing protein 0.0358 0.2118 0.4113
Echinococcus multilocularis Smad4 0.0024 0.0064 0.0033
Echinococcus multilocularis lamin 0.0026 0.0075 0.0045
Echinococcus granulosus lamin 0.0026 0.0075 0.0224
Loa Loa (eye worm) hypothetical protein 0.0036 0.0135 0.0262
Echinococcus granulosus geminin 0.0341 0.2015 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0106 0.0205
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0135 0.0178
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0135 0.0178
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0122 0.0664 0.0636
Schistosoma mansoni smad1 5 8 and 0.0024 0.0064 0.0166
Echinococcus granulosus Smad4 0.0024 0.0064 0.0166
Giardia lamblia DINP protein human, muc B family 0.0019 0.0031 0.5
Brugia malayi MH2 domain containing protein 0.0024 0.0064 0.0124
Mycobacterium tuberculosis Probable methyltransferase 0.0059 0.0275 0.0813
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0135 0.0262
Mycobacterium ulcerans O-methyltransferase 0.0565 0.3397 1
Mycobacterium ulcerans methyltransferase 0.0059 0.0275 0.0726
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0135 0.0347
Brugia malayi O-methyltransferase family protein 0.0059 0.0275 0.0534
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0042 0.0175 0.0428
Schistosoma mansoni hypothetical protein 0.0341 0.2015 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0329 0.0639
Schistosoma mansoni o-methyltransferase 0.0059 0.0275 0.1231
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0075 0.0146
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0059 0.0275 0.0978
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0184 0.1046 0.512
Schistosoma mansoni smad 0.0024 0.0064 0.0166
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0184 0.1046 0.512
Onchocerca volvulus 0.0059 0.0275 0.0345
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0042 0.0175 0.0479
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0042 0.0175 0.0428
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0122 0.0664 0.3194
Brugia malayi O-methyltransferase family protein 0.0059 0.0275 0.0534
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0184 0.1046 0.2032
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0042 0.0175 0.0278
Mycobacterium tuberculosis Conserved protein 0.0036 0.0135 0.0347
Schistosoma mansoni smad1 5 8 and 0.0024 0.0064 0.0166
Echinococcus granulosus ornithine aminotransferase 0.0042 0.0175 0.0726
Loa Loa (eye worm) MH1 domain-containing protein 0.0024 0.0064 0.0124
Schistosoma mansoni o-methyltransferase 0.0059 0.0275 0.1231
Schistosoma mansoni Smad4 0.0024 0.0064 0.0166
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0122 0.0664 0.3194
Mycobacterium ulcerans lipase LipD 0.0036 0.0135 0.0309
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0104 0.0555 0.0525
Echinococcus multilocularis geminin 0.0341 0.2015 0.199
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0024 0.0064 0.0166
Brugia malayi O-methyltransferase 0.0059 0.0275 0.0534
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0042 0.0175 0.0428
Echinococcus multilocularis Aminotransferase class III 0.0042 0.0175 0.0144
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0106 0.0205
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0135 0.0347
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0135 0.0262
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0106 0.0378
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0184 0.1046 0.1019
Schistosoma mansoni lamin 0.0026 0.0075 0.0224
Schistosoma mansoni intermediate filament proteins 0.0026 0.0075 0.0224
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0104 0.0555 0.2641
Mycobacterium ulcerans L-lysine aminotransferase 0.0476 0.2845 0.836
Brugia malayi O-methyltransferase family protein 0.0059 0.0275 0.0534
Loa Loa (eye worm) glutaminase 0.0309 0.182 0.3534
Echinococcus granulosus GPCR family 2 0.0031 0.0106 0.0378
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0184 0.1046 0.1019
Schistosoma mansoni o-methyltransferase 0.0059 0.0275 0.1231
Trichomonas vaginalis esterase, putative 0.0036 0.0135 0.0178
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0042 0.0175 0.0479
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0106 0.0205
Brugia malayi Ribonuclease 2-5A family protein 0.0104 0.0555 0.1077
Brugia malayi beta-lactamase 0.0036 0.0135 0.0262
Schistosoma mansoni hypothetical protein 0.0031 0.0106 0.0378
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.085 0.5149 1
Loa Loa (eye worm) transcription factor SMAD2 0.0358 0.2118 0.4113
Echinococcus granulosus tumor protein p63 0.0335 0.198 0.9824
Mycobacterium ulcerans hypothetical protein 0.0042 0.0175 0.0428
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0122 0.0664 0.3194
Schistosoma mansoni hypothetical protein 0.0031 0.0106 0.0378
Brugia malayi MH2 domain containing protein 0.0024 0.0064 0.0124
Mycobacterium ulcerans acetylornithine aminotransferase 0.0042 0.0175 0.0428
Echinococcus multilocularis musashi 0.0026 0.0075 0.0045
Loa Loa (eye worm) hypothetical protein 0.0122 0.0664 0.129
Mycobacterium ulcerans beta-lactamase 0.0036 0.0135 0.0309
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0135 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0135 0.0262
Mycobacterium tuberculosis Conserved protein 0.0036 0.0135 0.0347
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0.0175 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0135 0.0178
Loa Loa (eye worm) O-methyltransferase 0.0059 0.0275 0.0534
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.024 0.0358
Onchocerca volvulus 0.0049 0.0216 0.0243
Loa Loa (eye worm) hypothetical protein 0.0026 0.0072 0.014
Loa Loa (eye worm) glutaminase 2 0.0309 0.182 0.3534
Brugia malayi MH1 domain containing protein 0.0024 0.0064 0.0124
Loa Loa (eye worm) MH2 domain-containing protein 0.0024 0.0064 0.0124
Treponema pallidum methylgalactoside ABC transporter, periplasmic galactose-binding protein (mglB-2) 0.0268 0.1567 0.5
Schistosoma mansoni smad1 5 8 and 0.0024 0.0064 0.0166
Loa Loa (eye worm) hypothetical protein 0.0099 0.0521 0.1012
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0135 0.0525
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0135 0.0178
Brugia malayi MH1 domain containing protein 0.0024 0.0064 0.0124
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0031 0.006
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0184 0.1046 0.2032
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0031 0.006
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0135 0.0104
Echinococcus granulosus TGF beta signal transducer SmadC 0.0024 0.0064 0.0166
Onchocerca volvulus 0.0036 0.0135 0.0103
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0042 0.0175 0.0246
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0122 0.0664 1
Onchocerca volvulus 0.0036 0.0135 0.0103
Onchocerca volvulus 0.0967 0.5873 1
Echinococcus multilocularis lamin dm0 0.0026 0.0075 0.0045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0184 0.1046 0.512
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.006
Brugia malayi beta-lactamase family protein 0.0036 0.0135 0.0262
Loa Loa (eye worm) hypothetical protein 0.0049 0.0216 0.0419
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0184 0.1046 0.512
Echinococcus granulosus Aminotransferase class III 0.0042 0.0175 0.0726
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.1328 0.4318

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.9 nM Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting ChEMBL. 19457661
IC50 (functional) = 21 nM Antagonist activity at human MCH1 receptor expressed in CHO-K1 cells assessed as inhibition of MCH-induced intracellular calcium mobilization by FLIPR assay ChEMBL. 19457661

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

Bibliographic References

1 literature reference was collected for this gene.

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