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Sugi Predict / Compounds / SCHEMBL4020453

SCHEMBL4020453

SCHEMBL4020453

c1ccc(Cn2nnnc2C(c2ccc(N3CCOCC3)cc2)N2CCCN(C3CCC3)CC2)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 20/20 1.00
▸ CYP2D6 P10635 2/20 0.72
▸ CYP3A4 P08684 1/20 0.72

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
SCHEMBL4018779 0.92 HRH3 (0.85) HRH3CYP2D6CYP3A4
SCHEMBL8032155 0.92 HRH3 (0.85) HRH3CYP2D6CYP3A4
SCHEMBL4018910 0.92 HRH3 (0.85) HRH3CYP2D6CYP3A4
SCHEMBL4021313 0.91 HRH3 (1.00) HRH3CYP2D6CYP3A4
SCHEMBL4023581 0.91 HRH3 (1.00) HRH3CYP2D6CYP3A4
SCHEMBL4027486 0.89 HRH3 (0.81) HRH3CYP2D6
SCHEMBL4020966 0.89 HRH3 (1.00) HRH3CYP2D6
SCHEMBL4025673 0.88 HRH3 (1.00) HRH3CYP2D6CYP3A4
SCHEMBL4020046 0.87 HRH3 (1.00) HRH3CYP2D6
SCHEMBL4193787 0.87 HRH3 (1.00) HRH3CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009095394-A1 DIAZEPANES AS HISTAMINE H3 RECEPTOR ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2009-08-06 — — WO claimed
WO-2009095394-A1 DIAZEPANES AS HISTAMINE H3 RECEPTOR ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2009-08-06 — — WO disclosed
WO-2009095394-A1 DIAZEPANES AS HISTAMINE H3 RECEPTOR ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2009-08-06 — — WO disclosed