Detailed information for compound 1942471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.389 | Formula: C26H21Cl2FN6O
  • H donors: 2 H acceptors: 4 LogP: 6.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cccc(c1)[C@@H](c1ccc2c(c1)nc([nH]2)C)CNC(=O)c1c(Cl)cc(cc1Cl)n1cnc(n1)C
  • InChi: 1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1
  • InChiKey: HERLNGSHQVSJKT-FQEVSTJZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor IX Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 8 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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 8 490 aa 435 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0032 0.5416 0.6117
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8035 0.5
Schistosoma mansoni egf-like domain protein 0.0032 0.5416 0.5416
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0032 0.5416 0.6117
Echinococcus granulosus Tolloid protein 1 0.0032 0.5416 0.6117
Loa Loa (eye worm) hypothetical protein 0.0039 0.7208 0.8141
Toxoplasma gondii calcium binding egf domain-containing protein 0.0032 0.5416 0.5
Echinococcus granulosus laminin 0.0032 0.5416 0.6117
Brugia malayi Fibulin-1 precursor 0.0032 0.5416 0.6117
Loa Loa (eye worm) hypothetical protein 0.0032 0.5416 0.6117
Loa Loa (eye worm) hypothetical protein 0.0032 0.5416 0.6117
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0032 0.5416 0.5416
Onchocerca volvulus Arrow homolog 0.0032 0.5416 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8855 1
Echinococcus multilocularis Tolloid protein 1 0.0032 0.5416 0.6117
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.4033 0.4555
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8855 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8035 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.5416 0.6117
Brugia malayi Calcium binding EGF domain containing protein 0.0032 0.5416 0.6117
Toxoplasma gondii calcium binding egf domain-containing protein 0.0032 0.5416 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 0.4033 0.4555
Echinococcus multilocularis fibrillin 1 0.0032 0.5416 0.6117
Echinococcus multilocularis laminin 0.0032 0.5416 0.6117
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0032 0.5416 0.6117
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8855 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0032 0.5416 0.6117
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0032 0.5416 0.6117
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8855 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.5416 0.6117

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Competitive binding affinity to human factor 9a expressed in Escherichia coli after 30 mins by ALIS-AS analysis in presence of (S)-2,6-Dichloro-N-(2-(7-fluoro-2-methyl-1H-benzo[d]-imidazol-5-yl)2-(3-fluorophenyl)ethyl)-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide ChEMBL. 26871940
IC50 (binding) = 9.99 nM Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay ChEMBL. 26871940
IC50 (ADMET) = 1573 nM Inhibition of CYP2C8 (unknown origin) ChEMBL. 25978966
IC50 (binding) = 19900 nM Inhibition of human ERG ChEMBL. 25978966
IC50 (ADMET) = 24850 nM Inhibition of CYP2C9 (unknown origin) ChEMBL. 25978966
IC50 (ADMET) = 31650 nM Inhibition of CYP2D6 (unknown origin) ChEMBL. 25978966
IC50 (ADMET) > 50000 nM Inhibition of CYP3A4 (unknown origin) ChEMBL. 25978966
IC50 (functional) = 1.903 uM Anticoagulant activity in 20 pM tissue factor stimulated human CTI-citrated plasma assessed as inhibition of thrombin generation incubated for 5 mins by calibrated automated thrombogram analysis ChEMBL. 25978966
IC50 (functional) = 22.38 uM Anticoagulant activity in 10 pM recombinant coagulation factor 11a stimulated human CTI-citrated plasma assessed as inhibition of thrombin generation incubated for 5 mins by calibrated automated thrombogram analysis ChEMBL. 25978966
Ki (binding) = 9.1 nM Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate ChEMBL. 25978966
Ki (binding) = 9.11 nM Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay ChEMBL. 26871940
Ki (binding) = 2798 nM Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate ChEMBL. 25978966
Ki (binding) = 2798 nM Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay ChEMBL. 26871940

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25978966

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.

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