Sugi Predict

Sugi Predict / Compounds / SCHEMBL2361833

SCHEMBL2361833

SCHEMBL2361833

CO[C@@H]1CCN(c2cnc(C(=O)N(C)Cc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)C1

nearest known ligand 0.46

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRA1A P35348 3/20 0.46
▸ HRH3 Q9Y5N1 16/20 0.44
▸ HRH1 P35367 1/20 0.43
▸ MAPT P10636 1/20 0.39
▸ MAPK1 P28482 1/20 0.39
▸ CYP2D6 P10635 2/20 0.39

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
SCHEMBL2264778 0.89 HRH3 (0.44) ADRA1AHRH3HRH1CYP2D6
SCHEMBL2221314 0.89 HRH3 (0.44) ADRA1AHRH3HRH1CYP2D6
SCHEMBL2266847 0.85 HRH3 (0.50) ADRA1AHRH3HRH1CYP2D6
SCHEMBL2269495 0.85 HRH3 (0.50) ADRA1AHRH3HRH1CYP2D6
SCHEMBL2194239 0.85 HRH3 (0.51) ADRA1AHRH3HRH1MAPTMAPK1
SCHEMBL2188621 0.85 HRH3 (0.51) ADRA1AHRH3HRH1MAPTMAPK1
SCHEMBL2264905 0.81 HRH3 (0.49) HRH3HRH1CYP2D6
SCHEMBL2269118 0.80 HRH3 (0.50) HRH3HRH1CYP2D6
SCHEMBL2223790 0.77 ADRA1A (0.56) ADRA1AHRH3MAPK1
SCHEMBL2267473 0.77 ADRA1A (0.56) ADRA1AHRH3MAPK1

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
WO-2011083315-A1 COMPOUNDS AND THEIR USE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-07-14 — — WO claimed
WO-2011083315-A1 COMPOUNDS AND THEIR USE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-07-14 — — WO disclosed