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SCHEMBL17704201

SCHEMBL17704201

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

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.42
▸ CTSB P07858 1/20 0.38
▸ PPP3CB P16298 1/20 0.38
▸ MCL1 Q07820 3/20 0.36
▸ MMP2 P08253 2/20 0.35
▸ MMP9 P14780 2/20 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
SCHEMBL21486298 1.00 CYP3A4 (0.42) CYP3A4CTSBPPP3CBMCL1MMP2
SCHEMBL10060996 0.94 CYP3A4 (0.43) CYP3A4CTSBPPP3CBMCL1MMP2
SCHEMBL10052378 0.94 CYP3A4 (0.43) CYP3A4CTSBPPP3CBMCL1MMP2
SCHEMBL16508713 0.94 CYP3A4 (0.43) CYP3A4CTSBPPP3CBMCL1MMP2
SCHEMBL6877935 0.94 CYP3A4 (0.43) CYP3A4CTSBPPP3CBMCL1MMP2
SCHEMBL16106643 0.93 CYP3A4 (0.41) CYP3A4MCL1MMP2MMP9
SCHEMBL8281563 0.90 CTSB (0.43) CTSBPPP3CB
SCHEMBL16106644 0.86 MMP2 (0.37) CYP3A4MCL1MMP2MMP9
SCHEMBL17704162 0.86 HDAC1 (0.34) CYP3A4MCL1MMP2MMP9
SCHEMBL10082718 0.86 MMP2 (0.40) CYP3A4MCL1MMP2MMP9

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-2780026-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2019-10-23 — — EP disclosed
US-9328138-B2 HCV NS3 protease inhibitors MSD ITALIA S.R.L. (IT) 2016-05-03 — — US disclosed