SCHEMBL219374

SCHEMBL219374

COc1ccc2cc([C@@](C)(C(=O)O)c3ccc(OCCO[N+](=O)[O-])cc3)ccc2c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 2/20 0.40
PTGS1 P23219 1/20 0.38
AKR1C3 P42330 1/20 0.38
AKR1C2 P52895 1/20 0.38
KDM4E B2RXH2 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
MAPT P10636 2/20 0.37
NPC1 O15118 2/20 0.37
RAB9A P51151 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
KMT2A Q03164 1/20 0.37
CA12 O43570 2/20 0.36
CA1 P00915 2/20 0.36
CA2 P00918 2/20 0.36
CA4 P22748 2/20 0.36
CA9 Q16790 2/20 0.36
ALDH1A1 P00352 2/20 0.36
HPGD P15428 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C19 P33261 1/20 0.36

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
SCHEMBL219474 0.87 KDM4E (0.40) PTGS1KDM4EMAPTNPC1RAB9A
SCHEMBL220497 0.87 PPARA (0.41) PPARAPTGS1AKR1C3AKR1C2KDM4E
SCHEMBL220495 0.87 PPARA (0.41) PPARAPTGS1AKR1C3AKR1C2KDM4E
SCHEMBL5151986 0.81 PTGS2 (0.39) PTGS1AKR1C3AKR1C2KDM4EMAPT
SCHEMBL1396028 0.78 KDM4E (0.40) PPARAPTGS1AKR1C3AKR1C2KDM4E
SCHEMBL27816060 0.78 KDM4E (0.40) PPARAPTGS1AKR1C3AKR1C2KDM4E
SCHEMBL31612397 0.78 KDM4E (0.51) PTGS1AKR1C3AKR1C2KDM4EMAPT
SCHEMBL219508 0.77 AKR1C3 (0.35) PPARAPTGS1AKR1C3AKR1C2KDM4E
SCHEMBL218755 0.75 AKR1C3 (0.36) PPARAPTGS1AKR1C3AKR1C2KDM4E
SCHEMBL218757 0.75 AKR1C3 (0.36) PPARAPTGS1AKR1C3AKR1C2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US claimed
US-8304409-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-11-06 US disclosed
US-8088762-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-01-03 US disclosed
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NICOX S.A. (IT) 2011-04-28 US disclosed
US-7883714-B2 (2R)-2,3-bis(nitrooxy)propyl(2S)-2(6-methoxy(2-naphthyl)propanoate, used for treating inflammation, pain and fever; gastrointestinal disorders; wound healing agents; preventing gastrointestinal, renal and/or respiratory toxicities; side effect reduction; kits NICOX S.A. (FR) 2011-02-08 US disclosed
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US disclosed
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US disclosed
US-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US disclosed
US-7163958-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NITROMED INC. (US) 2007-01-16 US 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 (4 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-20100093708-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARA 2007/4885PTGS1 4/4885AKR1C3 280/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PPARA 1074/4885PTGS1 4/4885AKR1C3 499/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARA 2007/4885PTGS1 4/4885AKR1C3 280/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PPARA 2007/4885PTGS1 4/4885AKR1C3 280/4885

“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.