SCHEMBL419722

SCHEMBL419722

CCCOc1cc(OCCN(C)Cc2ccccc2)ccc1-c1cccc(NNc2cccc(-c3ccc(OCCOCC)cc3OC)n2)n1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.47
KDM4E B2RXH2 2/20 0.40
MAOB P27338 1/20 0.39
HTR1D P28221 1/20 0.39
HTR1B P28222 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
MCHR1 Q99705 2/20 0.38
ATM Q13315 1/20 0.38
KCNH2 Q12809 1/20 0.37
SLC6A2 P23975 1/20 0.37
CACNA2D1 P54289 1/20 0.37
GAA P10253 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
ALDH1A1 P00352 1/20 0.36
BCHE P06276 2/20 0.36
ACHE P22303 2/20 0.36
PTPN1 P18031 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
SCHEMBL221420 0.89 NOS1 (0.48) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL4288647 0.80 NOS3 (0.50) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL5572417 0.80 TSHR (0.48) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL218644 0.78 NOS1 (0.55) TSHRMAOBHTR1DHTR1BMEN1
SCHEMBL221095 0.75 TSHR (0.52) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL5572412 0.74 TSHR (0.50) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL4291359 0.70 NCF1 (0.53)
SCHEMBL221454 0.69 NOS1 (0.47) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL5572421 0.68 TSHR (0.47) TSHRKDM4EMAOBHTR1DHTR1B
SCHEMBL220827 0.67 NOS1 (0.63) PTPN1

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 6 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
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 TSHR 4172/4885KDM4E 695/4885MAOB 3718/4885
US-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF NNT, CS, ME2 TSHR 2539/4885KDM4E 3880/4885MAOB 880/4885
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof NNT, CS, ME2 TSHR 2539/4885KDM4E 3880/4885MAOB 880/4885
US-20120022254-A1 SIRTUIN MODULATING COMPOUNDS SIRT1, SIRT3, SIRT2 TSHR 2691/4885KDM4E 1599/4885MAOB 1076/4885
US-20120197013-A1 SIRTUIN MODULATING COMPOUNDS SIRT1, SIRT3, SIRT2 TSHR 2691/4885KDM4E 1599/4885MAOB 1076/4885

“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.