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Sugi Predict / Compounds / SCHEMBL6629139

SCHEMBL6629139

SCHEMBL6629139

COc1ccc(CSCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)C(=O)N23)cc1

nearest known ligand 0.45

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ LCK P06239 13/20 0.45
▸ CASP1 P29466 6/20 0.44
▸ CASP3 P42574 1/20 0.43
▸ IL1B P01584 2/20 0.42

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
SCHEMBL6627484 0.88 LCK (0.42) LCKCASP1IL1B
SCHEMBL6628142 0.86 CASP1 (0.48) LCKCASP1IL1B
SCHEMBL6626401 0.86 CASP1 (0.48) LCKCASP1IL1B
SCHEMBL6627856 0.82 CASP1 (0.45) LCKCASP1IL1B
SCHEMBL6627184 0.82 CASP1 (0.48) LCKCASP1IL1B
SCHEMBL6627496 0.82 CASP1 (0.45) LCKCASP1IL1B
SCHEMBL6628220 0.82 CASP1 (0.46) LCKCASP1IL1B
SCHEMBL6627535 0.82 CASP1 (0.42) LCKCASP1IL1B
SCHEMBL6625501 0.82 CASP1 (0.42) LCKCASP1IL1B
SCHEMBL6626934 0.79 LCK (0.54) LCKCASP1

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-1246824-B1 CARBOXAMIDE DIAZEPIN DERIVATIVES, PREPARATION METHOD, USE AS MEDICINES, PHARMACEUTICAL COMPOSITIONS AND USE THEREOF AVENTIS PHARMA SA (FR) 2004-06-09 — — EP claimed
EP-1246824-B1 CARBOXAMIDE DIAZEPIN DERIVATIVES, PREPARATION METHOD, USE AS MEDICINES, PHARMACEUTICAL COMPOSITIONS AND USE THEREOF AVENTIS PHARMA SA (FR) 2004-06-09 — — EP disclosed