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Sugi Predict / Compounds / SCHEMBL21669918

SCHEMBL21669918

SCHEMBL21669918

CCOc1ccc(CC(NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C#N)cc2)cc1.CCOc1ccc(CC(NC(=O)CC)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ KLKB1 P03952 17/20 0.57
▸ CTSS P25774 3/20 0.53
▸ CTSK P43235 2/20 0.53
▸ CTSL P07711 1/20 0.53
▸ CTSB P07858 1/20 0.53
▸ KLK1 P06870 3/20 0.53

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
SCHEMBL14485437 0.94 KLKB1 (0.64) KLKB1KLK1
SCHEMBL14485441 0.94 KLKB1 (0.64) KLKB1KLK1
SCHEMBL14485327 0.92 CTSS (0.63) KLKB1CTSSCTSKCTSLCTSB
SCHEMBL14488798 0.92 CTSS (0.63) KLKB1CTSSCTSKCTSLCTSB
SCHEMBL14485701 0.92 KLKB1 (0.66) KLKB1KLK1
SCHEMBL14485697 0.92 KLKB1 (0.66) KLKB1KLK1
SCHEMBL14485330 0.87 KLKB1 (0.53) KLKB1CTSSCTSKCTSLCTSB
SCHEMBL15901076 0.86 KLKB1 (0.49) KLKB1KLK1
SCHEMBL14485398 0.85 KLKB1 (0.70) KLKB1KLK1
SCHEMBL14485400 0.85 KLKB1 (0.70) KLKB1KLK1

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-2729443-B3 BENZYLAMINE DERIVATIVES AS INHIBITORS OF PLASMA KALLIKREIN KALVISTA PHARMACEUTICALS LTD (GB) 2020-02-12 — — EP disclosed