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SCHEMBL6877935

SCHEMBL6877935

C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)CC1C(=O)N[C@]1(C(=O)OC)CC1C=C

nearest known ligand 0.43

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.43
▸ MMP2 P08253 3/20 0.36
▸ MMP9 P14780 3/20 0.36
▸ CTSB P07858 1/20 0.35
▸ PPP3CB P16298 1/20 0.35
▸ MCL1 Q07820 1/20 0.35

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
SCHEMBL10052378 1.00 CYP3A4 (0.43) CYP3A4MMP2MMP9CTSBPPP3CB
SCHEMBL16508713 1.00 CYP3A4 (0.43) CYP3A4MMP2MMP9CTSBPPP3CB
SCHEMBL10060996 1.00 CYP3A4 (0.43) CYP3A4MMP2MMP9CTSBPPP3CB
SCHEMBL16106643 0.94 CYP3A4 (0.41) CYP3A4MMP2MMP9MCL1
SCHEMBL17704201 0.94 CYP3A4 (0.42) CYP3A4MMP2MMP9CTSBPPP3CB
SCHEMBL21486298 0.94 CYP3A4 (0.42) CYP3A4MMP2MMP9CTSBPPP3CB
SCHEMBL14159063 0.91 CTSB (0.41) CTSBPPP3CB
SCHEMBL8293449 0.91 CTSB (0.41) CTSBPPP3CB
SCHEMBL13051897 0.91 CTSB (0.41) CTSBPPP3CB
SCHEMBL13083227 0.88 CYP3A4 (0.52) CYP3A4

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
WO-2011063501-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
WO-2011063502-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed