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SCHEMBL13564304

SCHEMBL13564304

O=C1N[C@]2(C(=O)NS(=O)(=O)C3(Cc4ccccc4)CC3)C[C@H]2/C=C\CCCCC[C@H](NCl)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@@H]12

nearest known ligand 0.40

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.34
▸ ADRB3 P13945 1/20 0.33
▸ ADRA2B P18089 1/20 0.33
▸ ADRA2C P18825 1/20 0.33
▸ CTSB P07858 1/20 0.31

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
SCHEMBL13824806 0.94 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13818130 0.94 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8178708 0.94 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL11975800 0.94 CYP3A4 (0.34) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL8176689 0.92 CYP3A4 (0.39) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13824942 0.92 CYP3A4 (0.39) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL11975796 0.92 CYP3A4 (0.39) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL13564307 0.90 CYP3A4 (0.36) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL11983910 0.86 CYP3A4 (0.41) CYP3A4ADRB3ADRA2BADRA2CCTSB
SCHEMBL12770185 0.86 ADRB3 (0.35) 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
US-8299021-B2 Macrocyclic inhibitors of hepatitis C virus replication INTERMUNE, INC. (US) 2012-10-30 — — US disclosed
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