Detailed information for compound 1580818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.019 | Formula: C23H29ClN4O4S
  • H donors: 2 H acceptors: 4 LogP: 2.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1CCCN(C1)C(=O)CN1CCC[C@@H](C1=O)NS(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
  • InChi: 1S/C23H29ClN4O4S/c24-19-7-5-18-12-20(8-6-17(18)11-19)33(31,32)26-21-4-2-10-28(23(21)30)15-22(29)27-9-1-3-16(13-25)14-27/h5-8,11-12,16,21,26H,1-4,9-10,13-15,25H2/t16?,21-/m0/s1
  • InChiKey: SHXDPZNFPDZZSN-MRNPHLECSA-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

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
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0804 0.0572 0.1076
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0126 0.0022 0.0113
Schistosoma mansoni tyrosine kinase 0.1318 0.0989 0.5098
Schistosoma mansoni tyrosine kinase 0.1318 0.0989 0.5098
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.3906 0.3089 0.6001
Echinococcus multilocularis roundabout 2 0.0199 0.0081 0.0116
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.1726 0.132 0.1301
Echinococcus multilocularis 0.0767 0.0543 0.1019
Schistosoma mansoni choline o-acyltransferase 0.1726 0.132 0.6803
Onchocerca volvulus Tyrosine kinase homolog 0.192 0.1478 1
Echinococcus multilocularis choline O acetyltransferase 0.1726 0.132 0.254
Leishmania major carnitine palmitoyltransferase-like protein 0.3906 0.3089 0.4639
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.3906 0.3089 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1726 0.132 0.1301
Echinococcus multilocularis epidermal growth factor receptor 0.1343 0.101 0.1933
Schistosoma mansoni cell adhesion molecule 0.0167 0.0055 0.0284
Echinococcus granulosus epidermal growth factor receptor 0.249 0.1941 0.3754
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.1343 0.101 0.1933
Schistosoma mansoni tyrosine kinase 0.1343 0.101 0.5204
Echinococcus multilocularis insulin receptor 0.0804 0.0572 0.1076
Echinococcus multilocularis neuroglian 0.0158 0.0048 0.0051
Schistosoma mansoni nephrin 0.0158 0.0048 0.0247
Schistosoma mansoni tyrosine kinase 0.0804 0.0572 0.2948
Brugia malayi Protein kinase domain containing protein 0.0804 0.0572 0.0551
Loa Loa (eye worm) hypothetical protein 0.0199 0.0081 0.0059
Schistosoma mansoni tyrosine kinase 0.249 0.1941 1
Echinococcus granulosus roundabout 2 0.0199 0.0081 0.0116
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.3906 0.3089 0.4639
Loa Loa (eye worm) choline O-acetyltransferase 0.1726 0.132 0.1301
Echinococcus multilocularis epidermal growth factor receptor 0.249 0.1941 0.3754
Loa Loa (eye worm) hypothetical protein 0.1726 0.132 0.1301
Schistosoma mansoni vesicular amine transporter 0.0126 0.0022 0.0113
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.6425 0.5133 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.6425 0.5133 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.3906 0.3089 0.3074
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.6425 0.5133 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.3906 0.3089 0.6001
Brugia malayi Immunoglobulin I-set domain containing protein 0.2055 0.1587 0.1569
Schistosoma mansoni tyrosine kinase 0.1318 0.0989 0.5098
Schistosoma mansoni choline o-acyltransferase 0.1726 0.132 0.6803
Echinococcus granulosus insulin receptor 0.0804 0.0572 0.1076
Echinococcus granulosus neuroglian 0.0158 0.0048 0.0051
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0126 0.0022 0.0113
Echinococcus granulosus epidermal growth factor receptor 0.1343 0.101 0.1933
Onchocerca volvulus 0.1863 0.1431 0.7044
Brugia malayi Furin-like cysteine rich region family protein 0.249 0.1941 0.1923
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.3906 0.3089 0.3074
Echinococcus granulosus choline O acetyltransferase 0.1726 0.132 0.254
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.6425 0.5133 1
Echinococcus granulosus twitchin 0.0158 0.0048 0.0051
Loa Loa (eye worm) hypothetical protein 1.2424 1 1
Brugia malayi Choline O-acetyltransferase 0.1726 0.132 0.1301
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0167 0.0055 0.0065
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.6425 0.5133 1
Schistosoma mansoni tyrosine kinase 0.1343 0.101 0.5204
Brugia malayi Choline O-acetyltransferase 0.1726 0.132 0.1301
Loa Loa (eye worm) hypothetical protein 0.0167 0.0055 0.0033
Loa Loa (eye worm) TK/EGFR protein kinase 0.249 0.1941 0.1923
Loa Loa (eye worm) hypothetical protein 0.0142 0.0035 0.0013
Loa Loa (eye worm) TK/INSR protein kinase 0.0804 0.0572 0.0551
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0804 0.0572 0.1076
Loa Loa (eye worm) TK/KIN16 protein kinase 0.2055 0.1587 0.1569
Loa Loa (eye worm) hypothetical protein 0.0199 0.0081 0.0059
Schistosoma mansoni tyrosine kinase 0.0804 0.0572 0.2948

Activities

Activity type Activity value Assay description Source Reference
2PT (functional) = 17 uM Anticoagulant activity in human plasma assessed as concentration required to double prothrombin-based clotting time after 30 secs using mechanical fibrometer relative to control ChEMBL. 22041058
IC50 (binding) = 209 nM Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry ChEMBL. 22041058

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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