Sugi Predict

Sugi Predict / Compounds / SCHEMBL3830819

SCHEMBL3830819

SCHEMBL3830819

CCOc1cc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)[C@@H](C)C(C)C2)oc1C

nearest known ligand 0.50

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ HCRTR2 O43614 18/20 0.50
▸ HCRTR1 O43613 16/20 0.50
▸ NR1I2 O75469 1/20 0.46
▸ ADRA2B P18089 1/20 0.46
▸ KCNH2 Q12809 1/20 0.46

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
SCHEMBL2878496 0.75 HCRTR2 (0.53) HCRTR2HCRTR1NR1I2ADRA2BKCNH2
SCHEMBL2858331 0.73 HCRTR2 (0.61) HCRTR2HCRTR1NR1I2ADRA2BKCNH2
SCHEMBL3090879 0.72 HCRTR2 (0.51) HCRTR2HCRTR1
SCHEMBL2858983 0.71 HCRTR2 (0.70) HCRTR2HCRTR1
SCHEMBL2878094 0.70 HCRTR2 (0.52) HCRTR2HCRTR1
SCHEMBL1819323 0.70 HCRTR2 (0.72) HCRTR2HCRTR1NR1I2ADRA2BKCNH2
SCHEMBL1653207 0.70 HCRTR2 (0.72) HCRTR2HCRTR1NR1I2ADRA2BKCNH2
SCHEMBL8056064 0.70 HCRTR1 (0.62) HCRTR2HCRTR1
SCHEMBL16648804 0.69 HCRTR2 (0.54) HCRTR2HCRTR1
SCHEMBL16867193 0.69 HCRTR2 (0.54) HCRTR2HCRTR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2089382-A1 SUBSTITUTED DIAZEPAN COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2009-08-19 — — EP disclosed
WO-2008069997-A1 SUBSTITUTED DIAZEPAN COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-06-12 — — WO disclosed