SCHEMBL16856482

SCHEMBL16856482

C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1

nearest known ligand 0.52

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 13/20 0.52
HCRTR2 O43614 13/20 0.52
PSMB1 P20618 1/20 0.48
IRAK4 Q9NWZ3 5/20 0.39
CHEK1 O14757 1/20 0.37
KCNH2 Q12809 1/20 0.37

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
SCHEMBL16856519 0.76 HCRTR1 (0.52) HCRTR1HCRTR2
Hydrochloric Acid SCHEMBL18185195 0.75 HCRTR1 (0.51) HCRTR1HCRTR2
SCHEMBL16837149 0.69 HCRTR2 (1.00) HCRTR1HCRTR2
SCHEMBL16856510 0.69 HCRTR1 (0.64) HCRTR1HCRTR2PSMB1
SCHEMBL16837153 0.69 HCRTR1 (1.00) HCRTR1HCRTR2
SCHEMBL16837152 0.69 HCRTR1 (1.00) HCRTR1HCRTR2
SCHEMBL16856640 0.69 HCRTR2 (1.00) HCRTR1HCRTR2
SCHEMBL16837140 0.67 HCRTR2 (1.00) HCRTR1HCRTR2
SCHEMBL15758617 0.66 HCRTR1 (0.46) HCRTR1HCRTR2IRAK4CHEK1KCNH2
SCHEMBL16843052 0.65 HCRTR2 (0.48) HCRTR1HCRTR2IRAK4CHEK1KCNH2

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-9556190-B2 Piperidinyloxy lactone orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2017-01-31 US disclosed
US-9556190-B2 Piperidinyloxy lactone orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2017-01-31 US disclosed
US-9556190-B2 Piperidinyloxy lactone orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2017-01-31 US disclosed
US-20160318944-A1 PIPERIDINYLOXY LACTONE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2016-11-03 US disclosed
US-20160318944-A1 PIPERIDINYLOXY LACTONE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2016-11-03 US disclosed
US-20160318944-A1 PIPERIDINYLOXY LACTONE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2016-11-03 US disclosed
WO-2015095442-A1 PIPERIDINYLOXY LACTONE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2015-06-25 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 (1 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-20160318944-A1 PIPERIDINYLOXY LACTONE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, CRHR1 HCRTR1 2/4885HCRTR2 1/4885PSMB1 2560/4885

“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.