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Sugi Predict / Compounds / SCHEMBL1718129

SCHEMBL1718129

SCHEMBL1718129

O=C(N[C@H](c1cccc(F)c1)C1CC1)c1c(CN2CCNCC2)n(-c2ccccc2)c(=O)c2c(F)cccc12

nearest known ligand 0.47

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 12/20 0.47
▸ CYP2C9 P11712 2/20 0.45
▸ SMYD3 Q9H7B4 3/20 0.38
▸ REN P00797 2/20 0.37
▸ TACR2 P21452 2/20 0.36
▸ OPRM1 P35372 2/20 0.36
▸ CHRM3 P20309 1/20 0.36

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
SCHEMBL1717827 0.93 TACR3 (0.45) TACR3CYP2C9SMYD3
SCHEMBL1717956 0.90 TACR3 (0.45) TACR3CYP2C9SMYD3REN
SCHEMBL1718774 0.90 TACR3 (0.46) TACR3CYP2C9
SCHEMBL1717589 0.89 TACR3 (0.45) TACR3CYP2C9TACR2
SCHEMBL1718857 0.89 TACR3 (0.40) TACR3CYP2C9SMYD3RENCHRM3
SCHEMBL1718525 0.87 TACR3 (0.46) TACR3CYP2C9SMYD3
SCHEMBL4754548 0.87 TACR3 (0.51) TACR3CYP2C9
SCHEMBL2149026 0.86 CYP2C9 (0.42) TACR3CYP2C9SMYD3TACR2OPRM1
SCHEMBL1717621 0.86 TACR3 (0.46) TACR3CYP2C9
SCHEMBL1717668 0.85 TACR3 (0.46) TACR3CYP2C9

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-2150534-B1 ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS LUNDBECK & CO AS H (DK) 2012-01-11 — — EP claimed
EP-2150534-B1 ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS LUNDBECK & CO AS H (DK) 2012-01-11 — — EP disclosed