Sugi Predict

Sugi Predict / Compounds / SCHEMBL954049

SCHEMBL954049

SCHEMBL954049

Cc1cccc(NCC2CC3(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN2C(=O)c2nc(C)sc2-c2ccccc2)CCCC3)n1

nearest known ligand 0.61

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.61
▸ HCRTR1 O43613 19/20 0.58
▸ HCRTR2 O43614 18/20 0.58

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
SCHEMBL951140 0.99 CYP3A4 (0.62) CYP3A4HCRTR1HCRTR2
SCHEMBL933525 0.97 CYP3A4 (0.62) CYP3A4HCRTR1HCRTR2
SCHEMBL933952 0.95 CYP3A4 (0.62) CYP3A4HCRTR1HCRTR2
SCHEMBL935046 0.93 CYP3A4 (0.67) CYP3A4HCRTR1HCRTR2
SCHEMBL934041 0.93 CYP3A4 (0.67) CYP3A4HCRTR1HCRTR2
SCHEMBL934043 0.93 CYP3A4 (0.67) CYP3A4HCRTR1HCRTR2
SCHEMBL15058152 0.88 CYP3A4 (0.77) CYP3A4HCRTR1HCRTR2
SCHEMBL15058156 0.88 CYP3A4 (0.77) CYP3A4HCRTR1HCRTR2
SCHEMBL4547534 0.88 HCRTR1 (0.65) CYP3A4HCRTR1HCRTR2
SCHEMBL934640 0.88 HCRTR1 (0.68) CYP3A4HCRTR1HCRTR2

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-2454252-A1 SPIRO AMINO COMPOUNDS SUITABLE FOR THE TREATMENT OF INTER ALIA SLEEP DISORDERS AND DRUG ADDICTION Rottapharm S.p.A. (IT) 2012-05-23 — — EP disclosed
WO-2011006960-A1 SPIRO AMINO COMPOUNDS SUITABLE FOR THE TREATMENT OF INTER ALIA SLEEP DISORDERS AND DRUG ADDICTION ROTTAPHARM S.P.A. (IT) 2011-01-20 — — WO disclosed