SCHEMBL3486955

SCHEMBL3486955

COc1cc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)cnc1OC

nearest known ligand 0.75

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HCRTR2 O43614 16/20 0.75
HCRTR1 O43613 15/20 0.75
CYP3A4 P08684 1/20 0.75
HTR2A P28223 1/20 0.75
KCNH2 Q12809 4/20 0.59
HTR1A P08908 1/20 0.59
OPRM1 P35372 1/20 0.59
DRD3 P35462 1/20 0.59
HTR2B P41595 1/20 0.59
GRIN2B Q13224 2/20 0.49
KMT2A Q03164 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
RXFP1 Q9HBX9 1/20 0.42

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
SCHEMBL13498698 0.88 HCRTR2 (0.69) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
Mk-1064 SCHEMBL3486358 0.86 HCRTR2 (1.00) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
Mk-1064 SCHEMBL30593431 0.86 HCRTR2 (1.00) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
SCHEMBL15894168 0.83 HCRTR2 (0.85) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
SCHEMBL2278357 0.82 HCRTR2 (0.67) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
SCHEMBL13498691 0.80 HCRTR2 (0.70) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
SCHEMBL3486460 0.80 HCRTR2 (0.79) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
SCHEMBL3487028 0.78 HCRTR2 (0.60) HCRTR2HCRTR1CYP3A4HTR2AKCNH2
SCHEMBL12373309 0.78 HCRTR2 (0.61) HCRTR2HCRTR1CYP3A4KCNH2HTR1A
SCHEMBL1851686 0.78 HCRTR2 (0.65) HCRTR2HCRTR1CYP3A4HTR2AKCNH2

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US claimed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 US claimed
EP-2323985-B1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2017-01-11 EP disclosed
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
US-8349872-B2 Tripyridyl carboxamide orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-01-08 US disclosed
WO-2010017260-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2010-02-11 WO disclosed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 US disclosed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 US disclosed
US-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-02-11 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 (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-20100035931-A1 TRIPYRIDYL CARBOXAMIDE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NTSR2 HCRTR2 1/4885HCRTR1 2/4885CYP3A4 4148/4885

“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.