SCHEMBL217804

SCHEMBL217804

COc1ccc2cc([C@](C)(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)O)ccc2c1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.35
PTGS1 P23219 1/20 0.35
ALDH1A1 P00352 3/20 0.34
L3MBTL1 Q9Y468 3/20 0.33
NCEH1 Q6PIU2 1/20 0.33
KDM4E B2RXH2 1/20 0.33
POLB P06746 1/20 0.33
CTDSP1 Q9GZU7 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
MAPT P10636 3/20 0.33
LMNA P02545 2/20 0.33
ANO1 Q5XXA6 1/20 0.32
ANO2 Q9NQ90 1/20 0.32
HPGD P15428 1/20 0.32
PKM P14618 1/20 0.31
SMN1; SMN2 Q16637 3/20 0.31
CHEK1 O14757 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31

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
SCHEMBL219939 0.84 PTGS2 (0.38) PTGS2PTGS1ALDH1A1KDM4EMAPT
SCHEMBL217803 0.77 AKR1C3 (0.37) PTGS2PTGS1ALDH1A1L3MBTL1NCEH1
SCHEMBL217802 0.76 PTGS2 (0.55) PTGS2PTGS1ALDH1A1L3MBTL1TDP1
SCHEMBL23507218 0.67 GAA (0.57) PTGS1ALDH1A1L3MBTL1NCEH1KDM4E
SCHEMBL22493016 0.66 AKR1C3 (0.55) PTGS2PTGS1MAPTLMNACYP1A2
SCHEMBL22493014 0.66 AKR1C3 (0.55) PTGS2PTGS1MAPTLMNACYP1A2
SCHEMBL9747321 0.65 ALDH1A1 (0.49) ALDH1A1L3MBTL1NCEH1KDM4EPOLB
SCHEMBL28215734 0.64 HNF4A (0.56) ALDH1A1L3MBTL1NCEH1KDM4EPOLB
SCHEMBL5151986 0.64 PTGS2 (0.39) PTGS2PTGS1ALDH1A1KDM4EPOLB
SCHEMBL4946327 0.64 LCK (0.54) ALDH1A1L3MBTL1NCEH1KDM4EPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-04-15 US claimed
US-8304409-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-11-06 US disclosed
US-8222277-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX S.A. (FR) 2012-07-17 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 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 377/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885PTGS1 4/4885ALDH1A1 385/4885

“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.