SCHEMBL220392

SCHEMBL220392

CC(C)(C)c1cc(OCCN2CCCC2)ccc1-c1cccc(N)n1

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 7/20 0.59
NOS1 P29475 7/20 0.59
NOS2 P35228 7/20 0.59
ALDH1A1 P00352 2/20 0.49
KDM4E B2RXH2 2/20 0.48
CYP1A2 P05177 1/20 0.46
CYP2D6 P10635 1/20 0.46
CYP2C19 P33261 1/20 0.46
HSD17B10 Q99714 1/20 0.46
LTA4H P09960 1/20 0.46
ADORA2A P29274 2/20 0.46
ADORA1 P30542 2/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
HRH3 Q9Y5N1 1/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45

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
SCHEMBL221914 0.84 NOS3 (0.63) NOS3NOS1NOS2ALDH1A1KDM4E
SCHEMBL6582950 0.83 NOS3 (0.62) NOS3NOS1NOS2ALDH1A1KDM4E
SCHEMBL221361 0.83 NOS3 (0.62) NOS3NOS1NOS2ALDH1A1KDM4E
SCHEMBL250384 0.81 NOS3 (0.60) NOS3NOS1NOS2ALDH1A1KDM4E
SCHEMBL218605 0.81 NOS3 (0.59) NOS3NOS1NOS2LTA4HADORA2A
SCHEMBL219316 0.80 NOS1 (0.58) NOS3NOS1NOS2ALDH1A1KDM4E
SCHEMBL221954 0.80 NOS3 (0.58) NOS3NOS1NOS2LTA4HADORA2A
SCHEMBL221140 0.80 NOS3 (0.58) NOS3NOS1NOS2LTA4HADORA2A
SCHEMBL3404577 0.79 CHRNB4 (0.39) NOS3NOS1NOS2
SCHEMBL8096602 0.78 NOS3 (0.60) NOS3NOS1NOS2LTA4HADORA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors PFIZER INC 2004-11-18 US claimed
JP-2003523941-A 2003-08-12 JP claimed
US-20030045449-A1 Pharmaceutical combinations for the treatment of neurodegenerative diseases PFIZER, INC. 2003-03-06 US claimed
EP-1178784-A1 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS Pfizer Products Inc. (US) 2002-02-13 EP claimed
WO-2000071107-A2 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS PFIZER PRODUCTS INC. (US) 2000-11-30 WO claimed
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED (GB) 2019-11-26 US disclosed
US-10316054-B2 Preparation and use of crystalline beta-D-nicotinamide riboside GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED (GB) 2019-06-11 US disclosed
WO-2018033639-A1 LACTONE INTERMEDIATES OF NICOTINAMIDE RIBOSIDE AND NICOTINATE RIBOSIDE THE QUEEN'S UNIVERSITY OF BELFAST (GB) 2018-02-22 WO disclosed
US-20170204131-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2017-07-20 US disclosed
US-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2017-07-06 US disclosed
US-20150175645-A1 NICOTINAMIDE RIBOSIDE AND ANALOGUES THEREOF GLAXOSMITHKLINE LLC (US) 2015-06-25 US disclosed
EP-2805719-A1 Nicotinamide riboside and analogues thereof Glaxosmithkline LLC (US) 2014-11-26 EP disclosed
WO-2006094233-A1 N,N'-DICYCLIC ISOTHIOUREA SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
WO-2006094246-A2 N-ARYLMETHYL BENZAMIDE SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors PFIZER INC 2004-11-18 US disclosed
EP-0958282-B1 2-AMINO-6-(2-SUBSTITUTED-4-PHENOXY)-SUBSTITUTED-PYRIDINES PFIZER PROD INC (US) 2004-07-21 EP disclosed
US-20030162765-A1 Use in treatment and prevention of central nervous system and other disorders PFIZER INC. 2003-08-28 US disclosed
EP-1178784-A1 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS Pfizer Products Inc. (US) 2002-02-13 EP disclosed
US-20010007873-A1 Compounds such as 4-(6-amino-pyridin-2-yl)-3-methoxyphenol as nitric oxide synthase inhibitors used to treat central nervous system disorders, inflammatory disorders, septic shock, etc... PFIZER INC. 2001-07-12 US disclosed
WO-2000071107-A2 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS PFIZER PRODUCTS INC. (US) 2000-11-30 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 (9 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-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF NNT, CS, ME2 NOS3 1327/4885NOS1 1659/4885NOS2 1778/4885
US-20170204131-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE NNT, HADHB, NAMPT NOS3 2462/4885NOS1 1911/4885NOS2 2495/4885
US-20030045449-A1 Pharmaceutical combinations for the treatment of neurodegenerative diseases GRIN3A, GRIN1, CHRNA10 NOS3 157/4885NOS1 110/4885NOS2 192/4885
US-20010007873-A1 Compounds such as 4-(6-amino-pyridin-2-yl)-3-methoxyphenol as nitric oxide synthase inhibitors used to treat central nervous system disorders, inflammatory disorders, septic shock, etc... NOS1, PTGS1, NOS2 NOS3 4/4885NOS1 1/4885NOS2 3/4885
US-20150175645-A1 NICOTINAMIDE RIBOSIDE AND ANALOGUES THEREOF SIRT1, NAMPT, SIRT2 NOS3 243/4885NOS1 156/4885NOS2 217/4885
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors NOS1, NOS3, NPBWR1 NOS3 2/4885NOS1 1/4885NOS2 6/4885
US-10316054-B2 Preparation and use of crystalline beta-D-nicotinamide riboside NNT, HADHB, NAMPT NOS3 2462/4885NOS1 1911/4885NOS2 2495/4885
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof NNT, CS, ME2 NOS3 1327/4885NOS1 1659/4885NOS2 1778/4885
US-20030162765-A1 Use in treatment and prevention of central nervous system and other disorders GRIN2C, GRIN2A, CNR2 NOS3 2496/4885NOS1 2484/4885NOS2 2428/4885

“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.