Sugi Predict

Sugi Predict / Compounds / SCHEMBL4622780

SCHEMBL4622780

SCHEMBL4622780

CC(C)C[C@H](N[C@H]1CCOC1O)C(=O)NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)c1ccccc1

nearest known ligand 0.81

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CAPN1 P07384 19/20 0.81
▸ CAPNS1 P04632 16/20 0.81
▸ CASP1 P29466 1/20 0.41
▸ CASP3 P42574 1/20 0.41
▸ CASP7 P55210 1/20 0.41
▸ CASP6 P55212 1/20 0.41
▸ CASP8 Q14790 1/20 0.41

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
SCHEMBL4806800 0.92 CAPN1 (0.82) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4801705 0.92 CAPN1 (0.71) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4621263 0.90 CAPN1 (1.00) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4621812 0.89 CAPN1 (0.74) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4622691 0.85 CAPN1 (1.00) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL5970894 0.84 CAPN1 (0.71) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4622529 0.84 CAPN1 (1.00) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4622119 0.83 CAPN1 (1.00) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4621661 0.83 CAPN1 (0.85) CAPN1CAPNS1CASP1CASP3CASP7
SCHEMBL4621787 0.82 CAPN1 (1.00) CAPN1CAPNS1CASP1CASP3CASP7

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-1701974-B1 NOVEL 2-HYDROXYTETRAHYDROFURANE DERIVATIVES AND USE THEREOF AS MEDICAMENTS SOD CONSEILS RECH APPLIC (FR) 2008-03-26 — — EP claimed