SCHEMBL16795331

SCHEMBL16795331

O=C(NC1CCCC1)OC1CCN(c2ccc(Br)cn2)CC1

nearest known ligand 0.49

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 14/20 0.49
EPHX1 P07099 1/20 0.47
AKR1C3 P42330 1/20 0.44
OPRK1 P41145 1/20 0.41

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
SCHEMBL15224386 0.84 HRH3 (0.50) HRH3AKR1C3
SCHEMBL27920306 0.81 HRH3 (0.46) HRH3AKR1C3
SCHEMBL15224400 0.80 HRH3 (0.51) HRH3AKR1C3
SCHEMBL578538 0.80 HRH3 (0.50) HRH3AKR1C3
SCHEMBL3025692 0.79 CKS1B (0.60) AKR1C3OPRK1
SCHEMBL31140038 0.79 AKR1C3 (0.50) HRH3AKR1C3OPRK1
SCHEMBL1728874 0.79 AKR1C3 (0.50) HRH3AKR1C3OPRK1
SCHEMBL3266258 0.77 HRH3 (0.43) HRH3AKR1C3
SCHEMBL31140036 0.76 ALDH1A1 (0.53) EPHX1
SCHEMBL29197825 0.76 ALDH1A1 (0.53) EPHX1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015086693-A1 PYRAZOLOPYRIMIDIN-2-YL DERIVATIVES AS JAK INHIBITORS ALMIRALL, S.A. (ES) 2015-06-18 WO disclosed