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SCHEMBL13711289

SCHEMBL13711289

C=C1[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N2CCCC2C)NC(=O)[C@@H]2CCCN12

nearest known ligand 0.54

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.33
▸ ADRB3 P13945 1/20 0.31
▸ ADRA2B P18089 1/20 0.31
▸ ADRA2C P18825 1/20 0.31
▸ CTSB P07858 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
SCHEMBL8244801 0.94 CYP3A4 (0.35) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8246647 0.93 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13059711 0.93 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13711314 0.89 CTSB (0.38) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL12808087 0.88 CYP3A4 (0.32) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8246731 0.87 CYP3A4 (0.35) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL12808437 0.86 ADRB3 (0.38) ADRB3ADRA2BADRA2C
SCHEMBL11976351 0.85 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL12784510 0.85 STS (0.37) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8243885 0.85 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB

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-2103623-A2 Novel macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2009-09-23 — — EP disclosed
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