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SCHEMBL14586476

SCHEMBL14586476

COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1

nearest known ligand 0.52

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 4/20 0.52
▸ CTSB P07858 2/20 0.48
▸ CTSS P25774 1/20 0.42
▸ ADRB3 P13945 1/20 0.41
▸ ADRA2B P18089 1/20 0.41
▸ ADRA2C P18825 1/20 0.41
▸ ELANE P08246 1/20 0.30
▸ KCNH2 Q12809 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
SCHEMBL14586103 1.00 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL5559905 0.94 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL3698204 0.94 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL14586124 0.94 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL13617083 0.94 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL14586483 0.94 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL14586237 0.94 CYP3A4 (0.52) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL14586110 0.92 CTSB (0.47) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL14586480 0.92 CTSB (0.47) CYP3A4CTSBCTSSADRB3ADRA2B
SCHEMBL13924109 0.92 CYP3A4 (0.50) CYP3A4CTSBCTSSADRB3ADRA2B

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-7173004-B2 Macrocyclic isoquinoline peptide inhibitors of hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-06 — — US disclosed
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