Detailed information for compound 309493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.326 | Formula: C22H20Cl2N4O2
  • H donors: 2 H acceptors: 3 LogP: 4.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)Nc1ccc(cn1)Cl)Cl)C
  • InChi: 1S/C22H20Cl2N4O2/c1-28(2)13-14-3-5-15(6-4-14)21(29)26-19-9-7-16(23)11-18(19)22(30)27-20-10-8-17(24)12-25-20/h3-12H,13H2,1-2H3,(H,26,29)(H,25,27,30)
  • InChiKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N  

Network

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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 protein C (inactivator of coagulation factors Va and VIIIa) Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Homo sapiens kallikrein B, plasma (Fletcher factor) 1 Starlite/ChEMBL References
Homo sapiens plasminogen activator, tissue Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus granulosus glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_136757 All targets in OG5_136757
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Get druggable targets OG5_136757 All targets in OG5_136757
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Echinococcus granulosus Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni amine GPCR 0.0136 0.0037 0.0037
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Schistosoma mansoni amine GPCR 0.0313 0.4421 0.4421
Schistosoma mansoni neuropeptide f receptor 76f 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni hypothetical protein 0.0136 0.0037 0.0037
Brugia malayi putative neuropeptide receptor NPR1 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni neuropeptide F-like receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0136 0.0037 0.0037
Schistosoma mansoni biogenic amine (5HT) receptor 0.0136 0.0037 0.0037
Onchocerca volvulus Neuropeptide F receptor homolog 0.0136 0.0037 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0136 0.0037 1
Loa Loa (eye worm) G-protein coupled receptor 0.0136 0.0037 1
Loa Loa (eye worm) G-protein coupled receptor 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0136 0.0037 0.0037
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni adenoreceptor 0.0136 0.0037 0.0037
Brugia malayi sulfakinin receptor protein 0.0136 0.0037 1
Brugia malayi ORL1-like opioid receptor 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni hypothetical protein 0.0136 0.0037 0.0037
Schistosoma mansoni opsin-like receptor 0.0136 0.0037 0.0037
Onchocerca volvulus 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni neuropeptide receptor 0.0136 0.0037 0.0037
Toxoplasma gondii PAN domain-containing protein 0.0373 0.5913 0.5
Loa Loa (eye worm) melatonin receptor type 1A 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0136 0.0037 0.0037
Brugia malayi hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0136 0.0037 0.0037
Brugia malayi Melatonin receptor type 1A 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni biogenic amine receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Toxoplasma gondii PAN domain-containing protein 0.0373 0.5913 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Brugia malayi AKH receptor 0.0136 0.0037 1
Schistosoma mansoni hypothetical protein 0.0136 0.0037 0.0037
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0136 0.0037 1
Brugia malayi follicle stimulating hormone receptor 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0539 1 1
Brugia malayi RE15519p 0.0136 0.0037 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0136 0.0037 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni amine GPCR 0.0136 0.0037 0.0037
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Brugia malayi G-protein coupled receptor 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0136 0.0037 0.0037
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Schistosoma mansoni growth hormone secretagogue receptor 0.0136 0.0037 0.0037
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0136 0.0037 0.0037
Brugia malayi neuropeptide F receptor 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0136 0.0037 1
Brugia malayi Dopamine receptor protein 1 0.0136 0.0037 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni opsin-like receptor 0.0136 0.0037 0.0037
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0136 0.0037 0.0037
Brugia malayi G protein-coupled receptor 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi Dopamine receptor protein 2 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) neuropeptide F receptor 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni amine GPCR 0.0136 0.0037 0.0037
Brugia malayi putative neuropeptide receptor 0.0136 0.0037 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0136 0.0037 1
Brugia malayi G-protein coupled receptor 0.0136 0.0037 1
Schistosoma mansoni amine GPCR 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) TYRA-2 protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni myosin xvIII 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi Dopamine receptor 0.0136 0.0037 1
Schistosoma mansoni biogenic amine receptor 0.0136 0.0037 0.0037
Schistosoma mansoni histamine h1 receptor 0.0136 0.0037 0.0037
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni neuropeptide receptor 0.0136 0.0037 0.0037
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni neuropeptide receptor 0.0136 0.0037 0.0037
Schistosoma mansoni neuropeptide receptor 0.0136 0.0037 0.0037
Schistosoma mansoni alpha-1 adrenergic receptor 0.0136 0.0037 0.0037
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Loa Loa (eye worm) neuropeptide F receptor 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi Serotonin receptor 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni hypothetical protein 0.0136 0.0037 0.0037
Brugia malayi neuropeptide F receptor 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0136 0.0037 0.0037
Schistosoma mansoni biogenic amine (5HT) receptor 0.0539 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0136 0.0037 0.0037
Schistosoma mansoni biogenic amine receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni opsin-like receptor 0.0136 0.0037 0.0037
Brugia malayi Serotonin receptor 0.0136 0.0037 1
Schistosoma mansoni neuropeptide F-like receptor 0.0136 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Onchocerca volvulus 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Brugia malayi hypothetical protein 0.0136 0.0037 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0136 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0037 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0136 0.0037 0.0037
Brugia malayi larval opioid receptor 0.0136 0.0037 1
Brugia malayi GnHR receptor homolog 0.0136 0.0037 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0136 0.0037 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0136 0.0037 0.0037

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 3.2 uM Concentration required to double the lag time of maximum thrombin generation in human plasma-based thrombin generation assay ChEMBL. 15013007
Activity (functional) = 3.2 uM Concentration required to double the lag time of maximum thrombin generation in human plasma-based thrombin generation assay ChEMBL. 15013007
Clearance (ADMET) = 20.6 ml min-1 kg-1 Plasma clearance of the compound after intravenous administration of 0.4 mg/kg of dose in rats was determined ChEMBL. 15013007
F (ADMET) = 100 % Oral bioavailability of the compound was determined in rats at 6 mg/kg ChEMBL. 15013007
IC50 (binding) = 4 nM In vitro inhibitory activity against coagulation factor X. ChEMBL. 15013007
IC50 (binding) = 4 nM In vitro inhibitory activity against coagulation factor X. ChEMBL. 15013007
IC50 (binding) = 0.5 uM Inhibitory activity against kallikrein ChEMBL. 15013007
IC50 (binding) = 0.5 uM Inhibitory activity against kallikrein ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against thrombin. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against tissue type plasminogen activator. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against trypsin. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against activated protein C ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against plasmin. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against thrombin. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against tissue type plasminogen activator. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against trypsin. ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against activated protein C ChEMBL. 15013007
IC50 (binding) > 11 uM Inhibitory activity against plasmin. ChEMBL. 15013007
Ki (binding) = 1.3 nM Inhibitory activity against Coagulation factor X ChEMBL. 15013007
Ki (binding) = 1.3 nM Inhibitory activity against Coagulation factor X ChEMBL. 15013007
Ki (binding) = 1.3 nM Inhibition of factor 10a ChEMBL. 20503967
T1/2 (ADMET) = 7.5 hr Half life of the compound after oral administration was determined in rats at 6 mg/kg ChEMBL. 15013007
Volume of distribution (ADMET) = 32.9 l kg-1 Volume of distribution of the compound after oral administration of 6 mg/kg of dose in rats was determined ChEMBL. 15013007

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

2 literature references were collected for this gene.

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