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Sugi Predict / Compounds / SCHEMBL3820311

SCHEMBL3820311

SCHEMBL3820311

C[C@@H](O)C(=O)N1CCC(N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ PGR P06401 20/20 1.00
▸ CYP2C9 P11712 18/20 1.00
▸ CYP2D6 P10635 16/20 1.00
▸ KCNH2 Q12809 1/20 1.00

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
SCHEMBL3822419 1.00 PGR (1.00) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3824027 0.88 PGR (0.81) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3824734 0.87 PGR (0.83) PGRCYP2C9CYP2D6KCNH2
SCHEMBL14162245 0.87 PGR (0.83) PGRCYP2C9CYP2D6KCNH2
SCHEMBL14162546 0.87 PGR (0.80) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3822290 0.86 PGR (1.00) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3842491 0.86 PGR (0.81) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3842487 0.86 PGR (0.81) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3822445 0.86 PGR (0.78) PGRCYP2C9CYP2D6KCNH2
SCHEMBL3828660 0.86 PGR (1.00) PGRCYP2C9CYP2D6KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2094269-A1 PYRROLIDINANILINES Smithkline Beecham Corporation (US) 2009-09-02 — — EP claimed
WO-2008077089-A1 PYRROLIDINANILINES SMITHKLINE BEECHAM CORPORATION (US) 2008-06-26 — — WO claimed
EP-2094269-A1 PYRROLIDINANILINES Smithkline Beecham Corporation (US) 2009-09-02 — — EP disclosed
WO-2008077089-A1 PYRROLIDINANILINES SMITHKLINE BEECHAM CORPORATION (US) 2008-06-26 — — WO disclosed