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Sugi Predict / Compounds / SCHEMBL2150102

SCHEMBL2150102

SCHEMBL2150102

CCCn1c(CN2CCNCC2)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2c([C@@H](c3cccc(F)c3C(N)=O)C3CC3)ccc(F)c2c1=O

nearest known ligand 0.33

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 11/20 0.33
▸ CYP2C9 P11712 2/20 0.33
▸ CHRM3 P20309 1/20 0.31
▸ SMYD3 Q9H7B4 3/20 0.31
▸ TACR2 P21452 1/20 0.31
▸ OPRM1 P35372 1/20 0.31
▸ IDH1 O75874 1/20 0.30
▸ PDE2A O00408 1/20 0.30

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
SCHEMBL2149442 0.85 CYP2C9 (0.40) TACR3CYP2C9CHRM3SMYD3TACR2
SCHEMBL2149026 0.83 CYP2C9 (0.42) TACR3CYP2C9CHRM3SMYD3TACR2
SCHEMBL2310390 0.80 CYP2C9 (0.39) TACR3CYP2C9PDE2A
SCHEMBL3235809 0.80 CYP2C9 (0.39) TACR3CYP2C9
SCHEMBL3380867 0.79 CYP2C9 (0.36) TACR3CYP2C9
SCHEMBL2148919 0.78 CYP2C9 (0.39) TACR3CYP2C9PDE2A
SCHEMBL2306426 0.77 CYP2C9 (0.35) TACR3CYP2C9
SCHEMBL2312871 0.76 CYP2C9 (0.39) TACR3CYP2C9
SCHEMBL3379662 0.76 CYP2C9 (0.36) TACR3CYP2C9PDE2A
SCHEMBL2149246 0.76 CYP2C9 (0.35) TACR3CYP2C9PDE2A

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-2342182-A1 ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS H. Lundbeck A/S (DK) 2011-07-13 — — EP claimed
WO-2010028655-A1 ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS H. LUNDBECK A/S (DK) 2010-03-18 — — WO claimed