Detailed information for compound 335511

Basic information

Technical information
  • TDR Targets ID: 335511
  • Name: 6-(5-phenyl-1H-imidazol-4-yl)-1-propan-2-ylsu lfonylbenzimidazol-2-amine
  • MW: 381.451 | Formula: C19H19N5O2S
  • H donors: 2 H acceptors: 4 LogP: 3.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2c(n1S(=O)(=O)C(C)C)cc(cc2)c1[nH]cnc1c1ccccc1
  • InChi: 1S/C19H19N5O2S/c1-12(2)27(25,26)24-16-10-14(8-9-15(16)23-19(24)20)18-17(21-11-22-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,20,23)(H,21,22)
  • InChiKey: WMNVYPIDBPUURP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-isopropylsulfonyl-6-(5-phenyl-1H-imidazol-4-yl)benzimidazol-2-amine
  • 1-isopropylsulfonyl-6-(5-phenyl-1H-imidazol-4-yl)-2-benzimidazolamine
  • 6-(5-phenyl-1H-imidazol-4-yl)-1-propan-2-ylsulfonyl-benzimidazol-2-amine
  • [1-isopropylsulfonyl-6-(5-phenyl-1H-imidazol-4-yl)benzimidazol-2-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus mitogen-activated protein kinase 14 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
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
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense cytochrome P450, putative 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum cytochrome p450-like protein 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
Loa Loa (eye worm) CYP4Cod1 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
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi Cytochrome P450 family 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
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
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 brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis cytochrome p450-like 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
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0304 0.0362 0.1315
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0005 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0304 0.0362 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0304 0.0362 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0005 0.0146
Echinococcus multilocularis mitogen activated protein kinase 11 0.0304 0.0362 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.2215 0.2722 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0304 0.0362 0.1315
Brugia malayi P38 map kinase family protein 2 0.0304 0.0362 0.0492
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.2215 0.2722 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0005 0.0146
Echinococcus multilocularis mitogen activated protein kinase 14 0.0304 0.0362 0.5
Brugia malayi Telomerase reverse transcriptase 0.5894 0.7265 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0304 0.0362 0.5
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0005 0.0146
Toxoplasma gondii RNA-directed DNA polymerase 0.2215 0.2722 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.2215 0.2722 1
Leishmania major telomerase reverse transcriptase, putative 0.2215 0.2722 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0304 0.0362 1
Giardia lamblia Telomerase catalytic subunit 0.2215 0.2722 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.2215 0.2722 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.2215 0.2722 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0304 0.0362 0.1315
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0304 0.0362 0.1315
Echinococcus multilocularis mitogen activated protein kinase 14 0.0304 0.0362 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC 0-inf (ADMET) = 3.7 uM/h Area under concentration-curve (from 0-infinity) for a compound in plasma of rats after oral administration ChEMBL. 15801819
IC50 (binding) = 4.2 nM Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide ChEMBL. 15801819
IC50 (binding) = 4.2 nM Inhibition of human recombinant p38alpha ChEMBL. 18039577
IC50 (binding) = 4.2 nM Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide ChEMBL. 15801819
IC50 (binding) = 4.2 nM Inhibition of human recombinant p38alpha ChEMBL. 18039577
IC50 (functional) = 31.8 nM Inhibitory concentration against TNF-alpha production in mouse macrophages ChEMBL. 15801819
IC50 (functional) = 31.8 nM Inhibition of LPS-stimulated TNFalpha production in mouse peritoneal macrophages ChEMBL. 18039577
IC50 (functional) = 31.8 nM Inhibitory concentration against TNF-alpha production in mouse macrophages ChEMBL. 15801819
IC50 (binding) = 195 nM Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA ChEMBL. 18039577
IC50 (binding) = 195 nM Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA ChEMBL. 18039577
IC50 (ADMET) = 1.6 uM In vitro inhibitory concentration against Cytochrome P450 3A4 ChEMBL. 15801819
IC50 (ADMET) = 1.6 uM In vitro inhibitory concentration against Cytochrome P450 3A4 ChEMBL. 15801819
TMED50 (functional) = 19.8 mg kg-1 In vivo threshold minimum effective dose for inhibition of LPS-induced TNF-alpha production in mice after oral administration ChEMBL. 15801819
TMED50 (functional) = 19.8 mg kg-1 In vivo threshold minimum effective dose for inhibition of LPS-induced TNF-alpha production in mice after oral administration ChEMBL. 15801819

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 15801819

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

2 literature references were collected for this gene.

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