SCHEMBL180797

SCHEMBL180797

[O]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.65

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.65
SMN1; SMN2 Q16637 1/20 0.65
CES1 P23141 3/20 0.55
CES2 O00748 2/20 0.55
CYP19A1 P11511 1/20 0.54
ALOX5 P09917 2/20 0.50
L3MBTL1 Q9Y468 1/20 0.49
TP53 P04637 1/20 0.48
PTPN2 P17706 1/20 0.47
PTPN1 P18031 1/20 0.47
PTPN6 P29350 1/20 0.47
PTPN11 Q06124 1/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
TSHR P16473 3/20 0.47
ALDH1A1 P00352 3/20 0.47
LMNA P02545 1/20 0.46

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2170079 0.86 CYP3A4 (0.50) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL1566658 0.83 CYP3A4 (0.68) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL132541 0.81 CYP3A4 (0.65) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL29944162 0.81 CYP3A4 (0.65) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL54880 0.79 ALDH1A1 (0.66) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL3291219 0.79 ALDH1A1 (0.66) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL10969867 0.79 CYP3A4 (0.63) CYP3A4SMN1; SMN2CES1CES2CYP19A1
SCHEMBL1498134 0.79 CYP3A4 (0.63) CYP3A4SMN1; SMN2CES1CES2CYP19A1
Nitromide SCHEMBL193674 0.79 CYP3A4 (1.00) CYP3A4SMN1; SMN2CES1CES2CYP19A1
Potassium Ion SCHEMBL12393446 0.79 CYP3A4 (0.63) CYP3A4SMN1; SMN2CES1CES2CYP19A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 44 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10022454-B2 Functionalized phosphorodiamites for therapeutic oligonucleotide synthesis LIPOSCIENCES, LLC (US) 2018-07-17 US disclosed
US-20170224832-A9 SELF DELIVERING BIO-LABILE PHOSPHATE PROTECTED PRO-OLIGOS FOR OLIGONUCLEOTIDE BASED THERAPEUTICS AND MEDIATING RNA INTERFERENCE PETERSEN SCOTT G (US) 2017-08-10 US disclosed
EP-3067359-A1 SELF DELIVERING BIO-LABILE PHOSPHATE PROTECTED PRO-OLIGOS FOR OLIGONUCLEOTIDE BASED THERAPEUTICS AND MEDIATING RNA INTERFERENCE Petersen, Scott G. (US) 2016-09-14 EP disclosed
US-20140329775-A1 SELF DELIVERING BIO-LABILE PHOSPHATE PROTECTED PRO-OLIGOS FOR OLIGONUCLEOTIDE BASED THERAPEUTICS AND MEDIATING RNA INTERFERENCE PETERSEN SCOTT G (US) 2014-11-06 US disclosed
US-20130210786-A1 TREATMENT OF L-DOPA, DOPAMINE AGONIST AND/OR DOPAMINE ENHANCER INDUCED DISORDERS PHYTOPHARM PLC (GB) 2013-08-15 US disclosed
EP-2595621-A1 TREATMENT OF L-DOPA, DOPAMINE AGONIST AND/OR DOPAMINE ENHANCER INDUCED DISORDERS Phytopharm PLC (GB) 2013-05-29 EP disclosed
EP-2479183-A2 Polymorphs of sarsasapogenin Phytopharm PLC (GB) 2012-07-25 EP disclosed
US-20120034193-A1 TREATMENT OF NEUROTROPHIC FACTOR MEDIATED DISORDERS PHYTOPHARM PLC (GB) 2012-02-09 US disclosed
WO-2012010896-A1 TREATMENT OF L-DOPA, DOPAMINE AGONIST AND/OR DOPAMINE ENHANCER INDUCED DISORDERS PHYTOPHARM PLC (GB) 2012-01-26 WO disclosed
EP-2402362-A2 Crystalline forms of smilagenin Phytopharm PLC (GB) 2012-01-04 EP disclosed
US-20060041119-A1 Stereospecific reduction of Sapogen-3-ones PHYTOPHARM PLC (GB) 2006-02-23 US disclosed
WO-2005105825-A2 CRYSTALLINE AND AMORPHOUS FORMS OF SMILAGENIN PHYTOPHARM PLC (GB) 2005-11-10 WO disclosed
EP-1558627-A1 STEREOSPECIFIC REDUCTION OF SAPOGEN-3-ONES Phytopharm Plc (GB) 2005-08-03 EP disclosed
US-20050130948-A1 Therapeutic methods and uses of sapogenins and their derivatives PHYTOPHARM PLC (GB) 2005-06-16 US disclosed
EP-1490071-A2 THERAPUTIC METHODS AND USES OF SAPOGENINS AND THEIR DERIVATIVES Phytopharm Plc (GB) 2004-12-29 EP disclosed
US-20040147495-A1 Sapogenin derivatives, their synthesis and use, and methods based upon their use PHYTOPHARM PLC (GB) 2004-07-29 US disclosed
WO-2004037845-A1 STEREOSPECIFIC REDUCTION OF SAPOGEN-3-ONES PHYTOPHARM PLC (GB) 2004-05-06 WO disclosed
EP-1383787-A2 SAPOGENIN DERIVATIVES, THEIR SYNTHESIS AND USE PHYTOTECH LIMITED (GB) 2004-01-28 EP disclosed
WO-2003082893-A2 THERAPUTIC METHODS AND USES OF SAPOGENINS AND THEIR DERIVATIVES PHYTOPHARM PLC (GB) 2003-10-09 WO disclosed
WO-2002079221-A2 SAPOGENIN DERIVATIVES, THEIR SYNTHESIS AND USE PHYTOTECH LIMITED (GB) 2002-10-10 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (8 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050130948-A1 Therapeutic methods and uses of sapogenins and their derivatives PMP22, GAP43, NLN CYP3A4 4642/4885SMN1; SMN2 4/4885CES1 2821/4885
US-20140329775-A1 SELF DELIVERING BIO-LABILE PHOSPHATE PROTECTED PRO-OLIGOS FOR OLIGONUCLEOTIDE BASED THERAPEUTICS AND MEDIATING RNA INTERFERENCE POLN, SARNP, NCL CYP3A4 4878/4885SMN1; SMN2 567/4885CES1 3899/4885
US-10022454-B2 Functionalized phosphorodiamites for therapeutic oligonucleotide synthesis NCL, PHOSPHO1, POLN CYP3A4 4881/4885SMN1; SMN2 543/4885CES1 3750/4885
US-20120034193-A1 TREATMENT OF NEUROTROPHIC FACTOR MEDIATED DISORDERS BDNF, NGF, GFRA1 CYP3A4 2252/4885SMN1; SMN2 80/4885CES1 1314/4885
US-20170224832-A9 SELF DELIVERING BIO-LABILE PHOSPHATE PROTECTED PRO-OLIGOS FOR OLIGONUCLEOTIDE BASED THERAPEUTICS AND MEDIATING RNA INTERFERENCE POLN, SARNP, NCL CYP3A4 4878/4885SMN1; SMN2 567/4885CES1 3899/4885
US-20060041119-A1 Stereospecific reduction of Sapogen-3-ones HSD3B2, HSD3B1, HSD17B7 CYP3A4 783/4885SMN1; SMN2 1490/4885CES1 878/4885
US-20130210786-A1 TREATMENT OF L-DOPA, DOPAMINE AGONIST AND/OR DOPAMINE ENHANCER INDUCED DISORDERS SNCA, DBH, COMT CYP3A4 524/4885SMN1; SMN2 1238/4885CES1 676/4885
US-20040147495-A1 Sapogenin derivatives, their synthesis and use, and methods based upon their use GAP43, ACHE, CHRNA10 CYP3A4 2734/4885SMN1; SMN2 23/4885CES1 896/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.