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SCHEMBL692858

SCHEMBL692858

[CH2][C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]4)cn3)cc2)[nH]1)c1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 2/20 0.46
▸ CYP3A4 P08684 2/20 0.45
▸ CYP2C9 P11712 2/20 0.45
▸ NR1I2 O75469 1/20 0.45
▸ ABCB11 O95342 1/20 0.45
▸ OPRK1 P41145 1/20 0.45
▸ PRCP P42785 9/20 0.44
▸ OPRM1 P35372 2/20 0.43
▸ OPRD1 P41143 2/20 0.43
▸ CYP1A2 P05177 1/20 0.41

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
SCHEMBL2954619 0.89 KCNH2 (0.48) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL689857 0.87 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL692351 0.85 KCNH2 (0.48) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL1745751 0.85 KCNH2 (0.51) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL692972 0.84 KCNH2 (0.56) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL1745834 0.83 KCNH2 (0.49) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL15673789 0.83 KCNH2 (0.58) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL3343906 0.83 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL15673761 0.83 KCNH2 (0.58) KCNH2CYP3A4CYP2C9NR1I2ABCB11
SCHEMBL3345796 0.83 KCNH2 (0.52) KCNH2CYP3A4CYP2C9NR1I2ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2049116-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2012-02-29 — — EP claimed