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SCHEMBL752344

SCHEMBL752344

COC(=O)NCC(C)CC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)cc2[nH]1

nearest known ligand 0.60

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.55
▸ CYP2C9 P11712 2/20 0.55
▸ NR1I2 O75469 1/20 0.53
▸ ABCB11 O95342 1/20 0.53
▸ OPRK1 P41145 1/20 0.53
▸ KCNH2 Q12809 1/20 0.53

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
SCHEMBL751430 0.91 CYP3A4 (0.68) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL751217 0.91 CYP3A4 (0.68) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL205098 0.90 CYP3A4 (0.66) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL14982160 0.90 CYP3A4 (0.66) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL2707020 0.90 CYP3A4 (0.66) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL17253552 0.90 CYP3A4 (0.66) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL17655040 0.89 CYP3A4 (0.62) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL18930198 0.88 CYP3A4 (0.62) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL18595997 0.88 CYP3A4 (0.62) CYP3A4CYP2C9NR1I2ABCB11OPRK1
SCHEMBL750740 0.88 CYP3A4 (0.53) CYP3A4CYP2C9NR1I2ABCB11OPRK1

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-2430014-A1 ANTIVIRAL COMPOUNDS Gilead Sciences, Inc. (US) 2012-03-21 — — EP disclosed
WO-2010132601-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2010-11-18 — — WO disclosed