SCHEMBL2739340

SCHEMBL2739340

CC(C)C1CCn2c(C(=O)c3ccccc3)ccc21

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 4/20 0.66
CDC42 P60953 3/20 0.66
RAC1 P63000 3/20 0.66
PTGS1 P23219 2/20 0.66
PAK1 Q13153 2/20 0.66
NPC1 O15118 2/20 0.66
CHRM3 P20309 1/20 0.66
OPRM1 P35372 1/20 0.66
RAB9A P51151 1/20 0.66
CYP1A2 P05177 2/20 0.54
ABCC4 O15439 1/20 0.54
HTT P42858 1/20 0.54
BLM P54132 1/20 0.54
LMNA P02545 1/20 0.54
NFKB1 P19838 1/20 0.54
MAPK1 P28482 1/20 0.54
CA4 P22748 5/20 0.48
CA9 Q16790 4/20 0.48
CA12 O43570 3/20 0.48
CA1 P00915 3/20 0.48

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
SCHEMBL10925202 0.88 PTGS2 (0.61) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL25004971 0.87 PTGS2 (0.68) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL10926644 0.85 PTGS2 (0.61) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL29449412 0.84 PTGS2 (0.71) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL10024799 0.84 PTGS2 (0.71) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL2760404 0.82 PTGS2 (0.69) PTGS2CDC42RAC1PTGS1PAK1
Methane SCHEMBL29185931 0.82 PTGS2 (0.69) PTGS2CDC42RAC1PTGS1PAK1
Charcoal, Activated SCHEMBL30824313 0.82 PTGS2 (0.69) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL13875295 0.82 PTGS2 (0.73) PTGS2CDC42RAC1PTGS1PAK1
SCHEMBL17208145 0.80 PTGS2 (0.70) PTGS2CDC42RAC1PTGS1PAK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-20100217028-A1 PROCESS FOR PREPARING NITROOXYALKYL SUBSTITUTED ESTERS OF CARBOXYLIC ACIDS, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF NICOX S.A. (FR) 2010-08-26 US disclosed
US-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 US disclosed
US-7754772-B2 Nitrosated nonsteroidal antiinflammatory compounds, compositions and methods of use NICOX, S.A. (FR) 2010-07-13 US disclosed
US-20100137599-A1 PROCESS FOR PREPARING 1,4-BUTANDIOL MONITRATE NICOX S.A. (FR) 2010-06-03 US disclosed
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NICOX SA (FR) 2010-06-03 US disclosed
US-7723382-B2 Process for preparing nitrooxyalkyl substituted esters of carboxylic acids, intermediates useful in said process and preparation thereof NICOX S.A. (FR) 2010-05-25 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-20090170934-A1 MANUFACTURING PROCESS FOR NO-DONATING COMPOUNDS SUCH AS NO-DONATING DICLOFENAC NICOX SA 2009-07-02 US disclosed
US-20090096314-A1 ELECTRIC MOTOR HONDA MOTOR CO., LTD. (JP) 2009-04-16 US disclosed
US-20090048219-A1 ORGANIC NITRIC OXIDE DONOR SALTS OF NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NITROMED INC. (US) 2009-02-19 US disclosed
US-20080275010-A1 COMPOSITIONS AND METHODS TO PREVENT TOXICITY INDUCED BY NONSTEROIDAL ANTIINFLAMMATORY DRUGS NITROMED, INC. (US) 2008-11-06 US disclosed
US-20070112194-A1 Process for preparing nitrooxyalkyl substituted esters of carboxylic acids, intermediates useful in said process and preparation thereof NICOX S.A. (FR) 2007-05-17 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 (10 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 7/4885CDC42 3069/4885RAC1 1368/4885
US-20100137599-A1 PROCESS FOR PREPARING 1,4-BUTANDIOL MONITRATE CYP11B1, CYP11B2, HSD17B7 PTGS2 1919/4885CDC42 3300/4885RAC1 3515/4885
US-20090048219-A1 ORGANIC NITRIC OXIDE DONOR SALTS OF NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS3, NOS1, NOS2 PTGS2 12/4885CDC42 4615/4885RAC1 3860/4885
US-20110098253-A1 Nitrosated Nonsteroidal Antiinflammatory Compounds, Compositions and Methods of Use NOS2, NOS1, NOS3 PTGS2 7/4885CDC42 2991/4885RAC1 1575/4885
US-20080275010-A1 COMPOSITIONS AND METHODS TO PREVENT TOXICITY INDUCED BY NONSTEROIDAL ANTIINFLAMMATORY DRUGS NOS2, NOS3, MB PTGS2 6/4885CDC42 3848/4885RAC1 2014/4885
US-20100093671-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885CDC42 3069/4885RAC1 1368/4885
US-20100137291-A1 NITROSATED NONSTEROIDAL ANTIINFLAMMATORY COMPOUNDS, COMPOSITIONS AND METHODS OF USE NOS2, NOS1, NOS3 PTGS2 7/4885CDC42 3069/4885RAC1 1368/4885
US-20100217028-A1 PROCESS FOR PREPARING NITROOXYALKYL SUBSTITUTED ESTERS OF CARBOXYLIC ACIDS, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF CYP2A13, CYP3A43, POR PTGS2 1142/4885CDC42 4285/4885RAC1 2684/4885
US-20090170934-A1 MANUFACTURING PROCESS FOR NO-DONATING COMPOUNDS SUCH AS NO-DONATING DICLOFENAC NOS2, NOS1, NOS3 PTGS2 30/4885CDC42 2649/4885RAC1 1838/4885
US-20070112194-A1 Process for preparing nitrooxyalkyl substituted esters of carboxylic acids, intermediates useful in said process and preparation thereof CYP2A13, CYP3A43, POR PTGS2 1142/4885CDC42 4285/4885RAC1 2684/4885

“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.