SCHEMBL221344

SCHEMBL221344

COc1cc(OC2CCN(C)C2)ccc1-c1cccc(N)n1

nearest known ligand 0.65

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 7/20 0.65
NOS3 P29474 5/20 0.65
NOS2 P35228 3/20 0.65
CHEK1 O14757 2/20 0.45
PDE3B Q13370 3/20 0.41
PDE3A Q14432 3/20 0.41
PDE10A Q9Y233 3/20 0.41
TTK P33981 2/20 0.41
IGF1R P08069 2/20 0.41
INSR P06213 1/20 0.41
ALK Q9UM73 1/20 0.41
DYRK1B Q9Y463 1/20 0.41

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
SCHEMBL221859 0.94 NOS1 (0.57) NOS1NOS3NOS2CHEK1TTK
SCHEMBL424370 0.92 NOS1 (0.54) NOS1NOS3NOS2CHEK1
SCHEMBL5140699 0.89 NOS3 (0.53) NOS1NOS3NOS2CHEK1PDE3B
SCHEMBL16241883 0.88 NOS1 (0.51) NOS1NOS3NOS2CHEK1TTK
SCHEMBL15122119 0.87 NOS3 (0.51) NOS1NOS3NOS2
SCHEMBL421347 0.86 NOS1 (0.48) NOS1NOS3NOS2
SCHEMBL422133 0.86 NOS1 (0.66) NOS1NOS3NOS2PDE3BPDE3A
SCHEMBL220335 0.85 CHEK1 (0.47) NOS1NOS3NOS2CHEK1
SCHEMBL6584972 0.85 NOS3 (0.62) NOS1NOS3NOS2
SCHEMBL954571 0.84 NOS3 (0.64) NOS1NOS3NOS2PDE3BPDE3A

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 90 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
EP-3152220-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF Glaxosmithkline Intellectual Property (No. 2) Limited (GB) 2017-04-12 EP disclosed
EP-3149016-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE Glaxosmithkline Intellectual Property (No. 2) Limited (GB) 2017-04-05 EP disclosed
WO-2006078941-A2 NOVEL SIRTUIN ACTIVATING COMPOUNDS AND METHODS OF USE THEREOF SIRTRIS PHARMACEUTICALS, INC. (US) 2006-07-27 WO disclosed
WO-2006076681-A2 NOVEL COMPOSITIONS FOR PREVENTING AND TREATING NEURODEGENERATIVE AND BLOOD COAGULATION DISORDERS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-07-20 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 (8 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 NOS1 1659/4885NOS3 1327/4885NOS2 1778/4885
US-20170204131-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE NNT, HADHB, NAMPT NOS1 1911/4885NOS3 2462/4885NOS2 2495/4885
US-20030045449-A1 Pharmaceutical combinations for the treatment of neurodegenerative diseases GRIN3A, GRIN1, CHRNA10 NOS1 110/4885NOS3 157/4885NOS2 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 NOS1 1/4885NOS3 4/4885NOS2 3/4885
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors NOS1, NOS3, NPBWR1 NOS1 1/4885NOS3 2/4885NOS2 6/4885
US-10316054-B2 Preparation and use of crystalline beta-D-nicotinamide riboside NNT, HADHB, NAMPT NOS1 1911/4885NOS3 2462/4885NOS2 2495/4885
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof NNT, CS, ME2 NOS1 1659/4885NOS3 1327/4885NOS2 1778/4885
US-20030162765-A1 Use in treatment and prevention of central nervous system and other disorders GRIN2C, GRIN2A, CNR2 NOS1 2484/4885NOS3 2496/4885NOS2 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.