SCHEMBL220177

SCHEMBL220177

COc1cc(OC2CN(C(=O)OC(C)(C)C)C2)ccc1-c1cccc(N)n1.COc1cc(OC2CNC2)ccc1-c1cccc(N)n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNB4 O00305 1/20 0.41
CACNA1A O00555 1/20 0.41
CACNA1G O43497 1/20 0.41
CACNG3 O60359 1/20 0.41
CACNA1F O60840 1/20 0.41
CACNA1H O95180 1/20 0.41
CACNB3 P54284 1/20 0.41
CACNA2D1 P54289 1/20 0.41
CACNG7 P62955 1/20 0.41
CACNA1B Q00975 1/20 0.41
CACNA1D Q01668 1/20 0.41
CACNB1 Q02641 1/20 0.41
CACNG1 Q06432 1/20 0.41
CACNB2 Q08289 1/20 0.41
CACNA1S Q13698 1/20 0.41
CACNA1C Q13936 1/20 0.41
CACNA1E Q15878 1/20 0.41
CACNA2D4 Q7Z3S7 1/20 0.41
CACNA2D3 Q8IZS8 1/20 0.41
CACNG8 Q8WXS5 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
SCHEMBL4898636 0.95 CACNB4 (0.39) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL6695725 0.95 CACNB4 (0.43) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL4291063 0.88 PIK3CD (0.46) MEN1KMT2APDE4BCHEK2NOS3
SCHEMBL15122119 0.85 NOS3 (0.51) MEN1KMT2APDE4BCHEK2NOS3
SCHEMBL6585068 0.84 NOS1 (0.46) MEN1KMT2ANOS3NOS1NOS2
SCHEMBL6583260 0.83 NOS1 (0.42) MEN1KMT2AADORA3NOS3NOS1
SCHEMBL8471365 0.80 NOS1 (0.51) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL421347 0.78 NOS1 (0.48) NOS3NOS1NOS2
SCHEMBL424370 0.77 NOS1 (0.54) MEN1KMT2ANOS3NOS1NOS2
SCHEMBL218696 0.77 PDE7A (0.46) ROCK2NOS3NOS1NOS2

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-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-2015186114-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2015-12-10 WO disclosed
WO-2015186068-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2015-12-10 WO disclosed
US-20150175645-A1 NICOTINAMIDE RIBOSIDE AND ANALOGUES THEREOF GLAXOSMITHKLINE LLC (US) 2015-06-25 US disclosed
WO-2007019346-A1 BENZOTHIAZOLES AND THIAZOLOPYRIDINES AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2007-02-15 WO disclosed
WO-2007019344-A1 IMIDAZO [2,1-B] THIAYOLE DERIVATIVES AS SIRTUIN MODULATING COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2007-02-15 WO disclosed
US-20070037809-A1 histone deacetylase inhibitors, used for treating preventing diseases or disorders related to aging or stress, diabetes, obesity, neurodegenerative diseases, cardiovascular disease, blood disorders, inflammation, cancer, and/or hot flashes SIRTRIS PHARMACEUTICALS, INC. (US) 2007-02-15 US disclosed
US-20060276393-A1 Novel compositions for preventing and treating neurodegenerative and blood coagulation disorders SIRTRIS PHARMACEUTICALS, INC. (US) 2006-12-07 US disclosed
US-20060229265-A1 Nicotinamide riboside and analogues thereof SIRTRIS PHARMACEUTICALS, INC. (US) 2006-10-12 US disclosed
WO-2006105440-A2 NICOTINAMIDE RIBOSIDE AND ANALOGUES THEREOF SIRTRIS PHARMACEUTICALS, INC. (US) 2006-10-05 WO disclosed
WO-2006094233-A1 N,N'-DICYCLIC ISOTHIOUREA SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
WO-2006094209-A2 N-BENZIMIDAZOLYLALKYL-SUBSTITUTED AMIDE SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
WO-2006094248-A1 ARYL-SUBSTITUTED CYCLIC SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 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

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 CACNB4 4026/4885CACNA1A 2145/4885CACNA1G 3207/4885
US-20170204131-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE NNT, HADHB, NAMPT CACNB4 3121/4885CACNA1A 1407/4885CACNA1G 3026/4885
US-20070037809-A1 histone deacetylase inhibitors, used for treating preventing diseases or disorders related to aging or stress, diabetes, obesity, neurodegenerative diseases, cardiovascular disease, blood disorders, inflammation, cancer, and/or hot flashes SIRT1, SIRT3, SIRT2 CACNB4 3359/4885CACNA1A 2563/4885CACNA1G 2119/4885
US-20150175645-A1 NICOTINAMIDE RIBOSIDE AND ANALOGUES THEREOF SIRT1, NAMPT, SIRT2 CACNB4 4627/4885CACNA1A 4502/4885CACNA1G 4381/4885
US-10316054-B2 Preparation and use of crystalline beta-D-nicotinamide riboside NNT, HADHB, NAMPT CACNB4 3121/4885CACNA1A 1407/4885CACNA1G 3026/4885
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof NNT, CS, ME2 CACNB4 4026/4885CACNA1A 2145/4885CACNA1G 3207/4885
US-20060276393-A1 Novel compositions for preventing and treating neurodegenerative and blood coagulation disorders SIRT2, SIRT1, SIRT3 CACNB4 3195/4885CACNA1A 3306/4885CACNA1G 2943/4885
US-20060229265-A1 Nicotinamide riboside and analogues thereof SIRT1, NAMPT, SIRT2 CACNB4 4627/4885CACNA1A 4502/4885CACNA1G 4381/4885

“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.