Detailed information for compound 1831963

Basic information

Technical information
  • TDR Targets ID: 1831963
  • Name: N-[(1R)-1-(5-chloropyridin-2-yl)-1-[3-fluoro- 5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl ethyl]-1H-benzimidazol-2-amine
  • MW: 558.93 | Formula: C28H20ClF5N4O
  • H donors: 2 H acceptors: 2 LogP: 8.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(nc1)[C@@](c1cc(F)cc(c1)OC(C(F)F)(F)F)(Nc1nc2c([nH]1)cccc2)Cc1ccccc1
  • InChi: 1S/C28H20ClF5N4O/c29-19-10-11-24(35-16-19)27(15-17-6-2-1-3-7-17,38-26-36-22-8-4-5-9-23(22)37-26)18-12-20(30)14-21(13-18)39-28(33,34)25(31)32/h1-14,16,25H,15H2,(H2,36,37,38)/t27-/m1/s1
  • InChiKey: VOCAUMUELJMEHG-HHHXNRCGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1R)-1-(5-chloro-2-pyridyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-ethyl]-1H-benzimidazol-2-amine
  • N-[(1R)-1-(5-chloro-2-pyridyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine
  • 1H-benzimidazol-2-yl-[(1R)-1-(5-chloro-2-pyridyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-ethyl]amine
  • N-[(1R)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-ethyl]-1H-benzimidazol-2-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholesteryl ester transfer protein, plasma Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor-like 1 0.0112 0.4695 0.4695
Brugia malayi Nuclear hormone receptor E75 0.01 0.4058 0.4058
Brugia malayi nuclear hormone receptor 0.01 0.4058 0.4058
Brugia malayi Nuclear hormone receptor E75 0.01 0.4058 0.4058
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.01 0.4058 0.3457
Loa Loa (eye worm) hypothetical protein 0.0112 0.4695 0.4695
Brugia malayi Cytochrome P450 family protein 0.0059 0.1892 0.1892
Brugia malayi nuclear receptor NHR-88 0.01 0.4058 0.4058
Brugia malayi conserved hypotetical protein 0.01 0.4058 0.4058
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0112 0.4695 0.1071
Loa Loa (eye worm) hypothetical protein 0.0112 0.4695 0.4695
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 0.0919 0.0919
Brugia malayi tailless protein 0.01 0.4058 0.4058
Loa Loa (eye worm) DR-78 0.01 0.4058 0.4058
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 0.0919 0.0919
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.0112 0.4695 0.4695
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.0919 0.0919
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.0919 0.0919
Loa Loa (eye worm) hypothetical protein 0.0112 0.4695 0.4695
Brugia malayi nuclear hormone receptor family member odr-7 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Brugia malayi nuclear hormone receptor family member nhr-6 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Loa Loa (eye worm) nuclear receptor NHR-67 0.01 0.4058 0.4058
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.1892 0.1892
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Loa Loa (eye worm) nuclear receptor nhr-7B 0.01 0.4058 0.4058
Onchocerca volvulus 0.01 0.4058 0.3457
Brugia malayi orphan nuclear receptor NR2E1 0.01 0.4058 0.4058
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0112 0.4695 0.4695
Brugia malayi hypothetical protein 0.0112 0.4695 0.4695
Brugia malayi ecdysone receptor 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.0041 0.0919 0.0919
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0112 0.4695 0.1071
Onchocerca volvulus 0.01 0.4058 0.3457
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.01 0.4058 0.3457
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0112 0.4695 0.1071
Brugia malayi hypothetical protein 0.0112 0.4695 0.4695
Brugia malayi Nuclear hormone receptor-like 1 0.0112 0.4695 0.4695
Brugia malayi nuclear receptor RXR 0.0112 0.4695 0.4695
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Brugia malayi hypothetical protein 0.01 0.4058 0.4058
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0112 0.4695 0.1071
Loa Loa (eye worm) nuclear hormone receptor 0.01 0.4058 0.4058
Brugia malayi nuclear receptor NHR-67 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.0112 0.4695 0.4695
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Brugia malayi nuclear receptor RXR 0.01 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.01 0.4058 0.4058
Brugia malayi hypothetical protein 0.01 0.4058 0.4058

Activities

Activity type Activity value Assay description Source Reference
EC60 (binding) > 17 uM Activation of PXR (unknown origin) ChEMBL. 24424134
Emax (binding) = 70 % Activation of PXR (unknown origin) relative to rifampicin ChEMBL. 24424134
IC50 (binding) = 0.09 uM Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay ChEMBL. 24424134
IC50 (ADMET) = 3 uM Inhibition of CYP2C19 (unknown origin) ChEMBL. 24424134
IC50 (ADMET) = 13 uM Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate ChEMBL. 24424134
IC50 (binding) = 15 uM Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins ChEMBL. 24424134
IC50 (ADMET) = 19 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 24424134
IC50 (ADMET) = 40 uM Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate ChEMBL. 24424134
IC50 (ADMET) = 40 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 24424134
IC50 (ADMET) = 40 uM Inhibition of CYP1A2 (unknown origin) ChEMBL. 24424134

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.

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