Sugi Predict

Sugi Predict / Compounds / SCHEMBL12809028

SCHEMBL12809028

SCHEMBL12809028

C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)N[C@]1(C=O)C[C@H]1C=C

nearest known ligand 0.42

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.35
▸ PPP3CB P16298 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
SCHEMBL13540047 0.94 — —
SCHEMBL8281563 0.90 CTSB (0.43) CTSBPPP3CB
SCHEMBL14159063 0.89 CTSB (0.41) CTSBPPP3CB
SCHEMBL13051897 0.89 CTSB (0.41) CTSBPPP3CB
SCHEMBL8293449 0.89 CTSB (0.41) CTSBPPP3CB
SCHEMBL10082461 0.87 ACE (0.33) —
SCHEMBL8282933 0.86 HDAC4 (0.33) —
SCHEMBL10082465 0.85 MMP2 (0.33) —
SCHEMBL12618505 0.84 CTSB (0.32) CTSBPPP3CB
SCHEMBL14588795 0.83 — —

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-1673385-B1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INT (DE) 2011-03-02 — — EP disclosed