Detailed information for compound 115267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 796.756 | Formula: C39H41Cl2F2N7O3S
  • H donors: 5 H acceptors: 3 LogP: 5.83 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCNC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1ccc(c(c1)F)F)NC(=O)Nc1ccc2c(c1)n(Cc1c(Cl)cccc1Cl)cc2CN1CCCC1
  • InChi: 1S/C39H41Cl2F2N7O3S/c40-30-6-3-7-31(41)29(30)23-50-22-25(21-49-14-1-2-15-49)28-10-9-26(19-36(28)50)46-39(53)48-34(18-24-8-11-32(42)33(43)17-24)38(52)47-35(37(51)45-13-12-44)20-27-5-4-16-54-27/h3-11,16-17,19,22,34-35H,1-2,12-15,18,20-21,23,44H2,(H,45,51)(H,47,52)(H2,46,48,53)/t34-,35-/m0/s1
  • InChiKey: AQHSZSZOLJQLMA-PXLJZGITSA-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 II (thrombin) receptor 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0082 1
Brugia malayi hypothetical protein 0.0149 0.0305 0.0304
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0316 0.0718 0.0717
Schistosoma mansoni hypothetical protein 0.0165 0.0343 0.0693
Onchocerca volvulus Bile acid receptor homolog 0.0316 0.0718 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0316 0.0718 0.145
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0316 0.0718 0.0745
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0008 0.0014
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0316 0.0718 0.145
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0008 0.0014
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0025 0.0048
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0025 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.171 0.4162 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0082 0.535
Loa Loa (eye worm) DR-78 0.0149 0.0305 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0316 0.0718 0.0717
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0149 0.0305 0.0615
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.0436 0.0453
Loa Loa (eye worm) inositol-1 0.0036 0.0025 0.0026
Schistosoma mansoni nuclear hormone receptor 0.0149 0.0305 0.0615
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0109 0.0205 0.0204
Loa Loa (eye worm) steroid hormone receptor 0.0316 0.0718 0.0745
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0025 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0316 0.0718 0.0745
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0316 0.0718 0.0717
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0316 0.0718 0.1722
Loa Loa (eye worm) hypothetical protein 0.3905 0.9587 0.9954
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0316 0.0718 0.1722
Schistosoma mansoni hypothetical protein 0.005 0.0061 0.012
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0316 0.0718 0.0717
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0167 0.0349 0.0704
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0001 0.0001
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0316 0.0718 0.1722
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0149 0.0305 0.0615
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0082 0.535
Brugia malayi nuclear receptor NHR-67 0.0149 0.0305 0.0304
Brugia malayi nuclear receptor NHR-88 0.0149 0.0305 0.0304
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0316 0.0718 0.0745
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0316 0.0718 0.0717
Schistosoma mansoni thyroid hormone receptor 0.2026 0.4943 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0316 0.0718 0.0717
Onchocerca volvulus 0.0149 0.0305 0.4239
Brugia malayi ecdysteroid receptor 0.0316 0.0718 0.0717
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0149 0.0305 0.0304
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0316 0.0718 0.0745
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0082 0.0195
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0025 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0316 0.0718 0.145
Brugia malayi Cytochrome P450 family protein 0.0029 0.0008 0.0007
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0005 0.001
Echinococcus granulosus Nuclear hormone receptor HR96 0.0149 0.0305 0.073
Brugia malayi Inositol-1 0.0036 0.0025 0.0024
Brugia malayi tailless protein 0.0149 0.0305 0.0304
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0316 0.0718 0.145
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0082 0.0164
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0167 0.0349 0.0704
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0316 0.0718 0.0717
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0316 0.0718 0.145
Echinococcus multilocularis thyroid hormone receptor alpha 0.2026 0.4943 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0025 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.3923 0.9631 0.9631
Loa Loa (eye worm) nuclear hormone receptor 0.0149 0.0305 0.0317
Plasmodium vivax SET domain protein, putative 0.0029 0.0008 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0149 0.0305 0.073
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0316 0.0718 0.145
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0149 0.0305 0.073
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0316 0.0718 0.1722
Loa Loa (eye worm) voltage-gated potassium channel 0.0105 0.0197 0.0204
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0316 0.0718 0.0717
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0316 0.0718 0.0717
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0109 0.0205 0.049
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.171 0.4162 0.8419
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0316 0.0718 0.145
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0082 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0082 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0167 0.0349 0.0836
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0316 0.0718 0.145
Schistosoma mansoni nuclear receptor nhr-48 0.0149 0.0305 0.0615
Brugia malayi nuclear receptor RXR 0.0167 0.0349 0.0348
Brugia malayi ecdysone receptor 0.0149 0.0305 0.0304
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Loa Loa (eye worm) hypothetical protein 0.0167 0.0349 0.0362
Onchocerca volvulus Protein ultraspiracle homolog 0.0316 0.0718 1
Brugia malayi hypothetical protein 0.0149 0.0305 0.0304
Brugia malayi Pre-SET motif family protein 0.0029 0.0008 0.0007
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0316 0.0718 0.1722
Loa Loa (eye worm) hypothetical protein 0.0167 0.0349 0.0362
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0316 0.0718 0.0717
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0316 0.0718 0.0745
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0149 0.0305 0.0615
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0082 0.0164
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Schistosoma mansoni RAR-like nuclear receptor 0.0316 0.0718 0.145
Brugia malayi Steroid receptor seven-up type 2 0.0316 0.0718 0.0717
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0082 0.0164
Schistosoma mansoni nuclear hormone receptor 0.0316 0.0718 0.145
Loa Loa (eye worm) hypothetical protein 0.0026 0.0001 0.0001
Brugia malayi Nuclear hormone receptor-like 1 0.3923 0.9631 0.9631
Schistosoma mansoni steroid hormone receptor ad4bp 0.0316 0.0718 0.145
Brugia malayi nuclear receptor RXR 0.0149 0.0305 0.0304
Onchocerca volvulus 0.0316 0.0718 1
Brugia malayi nuclear hormone receptor 0.0149 0.0305 0.0304
Echinococcus multilocularis ecdysone induced protein 78C 0.0316 0.0718 0.145
Loa Loa (eye worm) hypothetical protein 0.0029 0.0008 0.0008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0008 0.0014
Brugia malayi nuclear hormone receptor 0.0316 0.0718 0.0717
Brugia malayi hypothetical protein 0.0167 0.0349 0.0348
Schistosoma mansoni thyroid hormone receptor 0.2026 0.4943 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0316 0.0718 0.145
Schistosoma mansoni zinc finger protein 0.0149 0.0305 0.0615
Brugia malayi Pre-SET motif family protein 0.0202 0.0436 0.0435
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0149 0.0305 0.0615
Echinococcus granulosus nuclear receptor nhr 48 0.0149 0.0305 0.073
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0316 0.0718 0.1722
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0167 0.0349 0.0704
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0025 0.2295
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0008 0.0014
Loa Loa (eye worm) nuclear receptor NHR-67 0.0149 0.0305 0.0317
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0008 0.0014
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0025 0.5
Mycobacterium ulcerans ion transport protein 0.0079 0.0132 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0025 0.0048
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0149 0.0305 0.0615
Brugia malayi nuclear hormone receptor family member nhr-6 0.0149 0.0305 0.0304
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Loa Loa (eye worm) hypothetical protein 0.0167 0.0349 0.0362
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Brugia malayi orphan nuclear receptor NR2E1 0.0149 0.0305 0.0304
Brugia malayi hypothetical protein 0.0167 0.0349 0.0348
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0149 0.0305 0.0615
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0109 0.0205 0.0413
Echinococcus multilocularis geminin 0.0165 0.0343 0.0693
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0149 0.0305 0.0317
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.3923 0.9631 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0316 0.0718 0.0745
Brugia malayi steroid hormone receptor 0.0316 0.0718 0.0717
Schistosoma mansoni coup transcription factor 0.0316 0.0718 0.145
Brugia malayi Nuclear hormone receptor E75 0.0149 0.0305 0.0304
Echinococcus granulosus thyroid hormone receptor alpha 0.0149 0.0305 0.073
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0008 0.0014
Schistosoma mansoni inositol monophosphatase 0.0036 0.0025 0.0048
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0316 0.0718 0.0745
Echinococcus granulosus FTZ F1 alpha 0.0316 0.0718 0.1722
Schistosoma mansoni nuclear receptor 0.0149 0.0305 0.0615
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0082 0.535
Brugia malayi photoreceptor-specific nuclear receptor 0.0316 0.0718 0.0717
Schistosoma mansoni retinoic acid receptor RXR 0.0316 0.0718 0.145
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0316 0.0718 0.0717
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0001 0.0001
Trichomonas vaginalis set domain proteins, putative 0.023 0.0505 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0149 0.0305 0.4239
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0149 0.0305 0.0615
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0316 0.0718 0.145
Onchocerca volvulus 0.023 0.0505 0.7038
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Schistosoma mansoni nuclear receptor 0.0149 0.0305 0.0615
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0316 0.0718 0.0717
Schistosoma mansoni hypothetical protein 0.0165 0.0343 0.0693
Loa Loa (eye worm) hypothetical protein 0.0167 0.0349 0.0362
Brugia malayi nuclear receptor NHR-88 0.0316 0.0718 0.0717
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0316 0.0718 0.145
Loa Loa (eye worm) hypothetical protein 0.0167 0.0349 0.0362
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0316 0.0718 0.1722
Echinococcus multilocularis FTZ F1 alpha 0.0316 0.0718 0.145
Echinococcus multilocularis nuclear receptor nhr 48 0.0149 0.0305 0.0615
Echinococcus granulosus geminin 0.0165 0.0343 0.0823
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0025 0.0058
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0316 0.0718 1
Brugia malayi Nuclear hormone receptor E75 0.0149 0.0305 0.0304
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0149 0.0305 0.4239
Loa Loa (eye worm) hypothetical protein 0.0316 0.0718 0.0745
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0149 0.0305 0.073
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0316 0.0718 0.145
Onchocerca volvulus 0.0149 0.0305 0.4239
Brugia malayi conserved hypotetical protein 0.0149 0.0305 0.0304
Schistosoma mansoni hypothetical protein 0.171 0.4162 0.8419
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0109 0.0205 0.0413
Schistosoma mansoni nuclear hormone receptor 0.0149 0.0305 0.0615
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0008 0.0017
Brugia malayi nuclear hormone receptor family member odr-7 0.0149 0.0305 0.0304
Onchocerca volvulus 0.0029 0.0008 0.0097
Loa Loa (eye worm) hypothetical protein 0.0149 0.0305 0.0317
Echinococcus granulosus ecdysone induced protein 78C 0.0316 0.0718 0.1722
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0316 0.0718 0.0717

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Ability of the compound to block U-46,619 (0.3 uM)-induced platelet aggregation; inactive at a concentration of 50 uM ChEMBL. 12798334
IC50 (binding) = 0.035 uM Ability to inhibit the binding of [3H]-S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells ChEMBL. 12798334
IC50 (binding) = 0.035 uM Ability to inhibit the binding of [3H]-S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells ChEMBL. 12798334
IC50 (functional) = 0.08 uM Ability to block TRAP-6 (2 uM)-induced platelet aggregation ChEMBL. 12798334
IC50 (functional) = 0.27 uM Ability to block thrombin (0.15 nM)-induced platelet aggregation ChEMBL. 12798334
IC50 (functional) = 16.5 uM Ability to block collagen (3 ug/mL)-induced platelet aggregation ChEMBL. 12798334

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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