SCHEMBL3537574

SCHEMBL3537574

O=C(CCCCO[N+](=O)[O-])Oc1c(F)c(F)c(F)c(F)c1F

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ESR2 Q92731 3/20 0.42
PTGS2 P35354 2/20 0.39
CA12 O43570 4/20 0.36
CA1 P00915 4/20 0.36
CA2 P00918 4/20 0.36
CA4 P22748 4/20 0.36
CA9 Q16790 4/20 0.36
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
EGFR P00533 1/20 0.32
ERBB2 P04626 1/20 0.32
BCL9 O00512 1/20 0.32
CTNNB1 P35222 1/20 0.32

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
SCHEMBL1038871 0.98 ESR2 (0.41) ESR2PTGS2CA12CA1CA2
SCHEMBL1829919 0.95 ESR2 (0.38) ESR2PTGS2CA12CA1CA2
SCHEMBL20486280 0.89 BCL9 (0.34) ESR2PTGS2CA12CA1CA2
SCHEMBL3539485 0.81 PTGS2 (0.45) ESR2PTGS2CA12CA1CA2
SCHEMBL4953772 0.81 KMT2A (0.44) MEN1KMT2A
SCHEMBL25495837 0.79 KMT2A (0.43) MEN1KMT2A
SCHEMBL522462 0.79 KMT2A (0.43) MEN1KMT2A
SCHEMBL21049231 0.79 KMT2A (0.43) MEN1KMT2A
SCHEMBL16250391 0.79 ALDH1A1 (0.36) MEN1KMT2AEGFRERBB2BCL9
SCHEMBL20377292 0.78 PTPN7 (0.31)

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 13 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070238882-A1 Process for Preparing Nitrooxy Esters, Nitrooxy Thioesters Nitrooxy Carbonates and Nitrooxy Thiocarbinates, Intermediates Useful in Said Process and Preparation Thereof NICOX S.A. (FR) 2007-10-11 US claimed
CN-1984871-A Process for preparing nitrooxy esters, nitrooxy thioesters, nitrooxy carbonates and nitrooxy thiocarbonates, intermediates useful in said process and preparation thereof NICOX SA (FR) 2007-06-20 CN claimed
EP-1778617-A1 PROCESS FOR PREPARING NITROOXY ESTERS, NITROOXY THIOESTERS, NITROOXY CARBONATES AND NITROOXY THIOCARBONATES, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF NicOx S.A. (FR) 2007-05-02 EP claimed
WO-2006008196-A1 PROCESS FOR PREPARING NITROOXY ESTERS, NITROOXY THIOESTERS, NITROOXY CARBONATES AND NITROOXY THIOCARBONATES, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF NICOX S.A. (FR) 2006-01-26 WO claimed
US-7723529-B2 Process for preparing nitrooxy esters, nitrooxy thioesters nitrooxy carbonates and nitrooxy thiocarbinates, intermediates useful in said process and preparation thereof NICOX S.A. (FR) 2010-05-25 US disclosed
US-20090318432-A1 Nitrate esters of aminoalcohols SPEEDEL EXPERIMENTA AG (CH) 2009-12-24 US disclosed
EP-2061751-A1 NITRATE ESTERS OF AMINOALCOHOLS Novartis Ag (CH) 2009-05-27 EP disclosed
WO-2008031811-A1 NITRATE ESTERS OF AMINOALCOHOLS SPEEDEL EXPERIMENTA AG (CH) 2008-03-20 WO disclosed
US-20070238882-A1 Process for Preparing Nitrooxy Esters, Nitrooxy Thioesters Nitrooxy Carbonates and Nitrooxy Thiocarbinates, Intermediates Useful in Said Process and Preparation Thereof NICOX S.A. (FR) 2007-10-11 US disclosed
CN-1984871-A Process for preparing nitrooxy esters, nitrooxy thioesters, nitrooxy carbonates and nitrooxy thiocarbonates, intermediates useful in said process and preparation thereof NICOX SA (FR) 2007-06-20 CN disclosed
EP-1778617-A1 PROCESS FOR PREPARING NITROOXY ESTERS, NITROOXY THIOESTERS, NITROOXY CARBONATES AND NITROOXY THIOCARBONATES, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF NicOx S.A. (FR) 2007-05-02 EP disclosed
WO-2006079610-A1 NITROOXY SARTAN DERIVATIVES AS ANGIOTENSIN II RECEPTOR BLOCKERS FOR THE TREATMENT OF CARDIOVASCULAR AND INFLAMMATORY DISEASES NICOX S.A. (FR) 2006-08-03 WO disclosed
WO-2006008196-A1 PROCESS FOR PREPARING NITROOXY ESTERS, NITROOXY THIOESTERS, NITROOXY CARBONATES AND NITROOXY THIOCARBONATES, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF NICOX S.A. (FR) 2006-01-26 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 (2 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-20070238882-A1 Process for Preparing Nitrooxy Esters, Nitrooxy Thioesters Nitrooxy Carbonates and Nitrooxy Thiocarbinates, Intermediates Useful in Said Process and Preparation Thereof OTUB1, TET1, TET3 ESR2 3446/4885PTGS2 660/4885CA12 915/4885
US-20090318432-A1 Nitrate esters of aminoalcohols NOS2, NOS1, NOS3 ESR2 1974/4885PTGS2 428/4885CA12 3887/4885

“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.