SCHEMBL420438

SCHEMBL420438

CC(C)c1cc(OCCN2CCCC2)ccc1-c1cccc(N2C(C)CCC2C)n1.CC1CC(C)CN(CCOc2ccc(-c3cccc(N)n3)c(C(C)C)c2)C1

nearest known ligand 0.46

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 8/20 0.46
NOS1 P29475 8/20 0.46
NOS2 P35228 8/20 0.46
KDM4E B2RXH2 2/20 0.40
ADORA2A P29274 3/20 0.39
ADORA1 P30542 3/20 0.39
HRH3 Q9Y5N1 4/20 0.37
HTT P42858 1/20 0.36

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
SCHEMBL6584518 0.90 KDM4E (0.49) NOS3NOS1NOS2KDM4EADORA2A
SCHEMBL4291036 0.88 NOS3 (0.46) NOS3NOS1NOS2KDM4EADORA2A
SCHEMBL221361 0.84 NOS3 (0.62) NOS3NOS1NOS2KDM4EADORA2A
SCHEMBL4297654 0.75 MKNK1 (0.35)
SCHEMBL250384 0.72 NOS3 (0.60) NOS3NOS1NOS2KDM4EADORA2A
SCHEMBL218605 0.72 NOS3 (0.59) NOS3NOS1NOS2ADORA2AADORA1
SCHEMBL6582950 0.72 NOS3 (0.62) NOS3NOS1NOS2KDM4EADORA2A
SCHEMBL221954 0.71 NOS3 (0.58) NOS3NOS1NOS2ADORA2AADORA1
SCHEMBL221140 0.71 NOS3 (0.58) NOS3NOS1NOS2ADORA2AADORA1
SCHEMBL221914 0.71 NOS3 (0.63) NOS3NOS1NOS2KDM4E

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 7 patents. 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-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2017-07-06 US disclosed
EP-1910385-B1 BENZOTHIAZOLES AND THIAZOLOPYRIDINES AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS INC (US) 2013-07-24 EP disclosed
US-20120197013-A1 SIRTUIN MODULATING COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2012-08-02 US disclosed
US-20120022254-A1 SIRTUIN MODULATING COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2012-01-26 US disclosed
US-20110009496-A1 RESVERATROL FORMULATIONS SIRTRIS PHARMACEUTICAS, INC. (US) 2011-01-13 US disclosed
US-20070248590-A1 Modulators of CDC2-like kinases (CLKS) and methods of use thereof SIRTRIS PHARMACEUTICALS, INC. (US) 2007-10-25 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 (5 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-20110009496-A1 RESVERATROL FORMULATIONS SIRT1, SIRT5, SIRT2 NOS3 1835/4885NOS1 728/4885NOS2 1029/4885
US-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF NNT, CS, ME2 NOS3 1327/4885NOS1 1659/4885NOS2 1778/4885
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof NNT, CS, ME2 NOS3 1327/4885NOS1 1659/4885NOS2 1778/4885
US-20120022254-A1 SIRTUIN MODULATING COMPOUNDS SIRT1, SIRT3, SIRT2 NOS3 349/4885NOS1 357/4885NOS2 422/4885
US-20120197013-A1 SIRTUIN MODULATING COMPOUNDS SIRT1, SIRT3, SIRT2 NOS3 349/4885NOS1 357/4885NOS2 422/4885

“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.