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Sugi Predict / Compounds / SCHEMBL6823871

SCHEMBL6823871

SCHEMBL6823871

CS(=O)(=O)CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 20/20 1.00
▸ ITGA4 P13612 20/20 1.00

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
Alcohol SCHEMBL7742085 0.97 ITGB1 (0.95) ITGB1ITGA4
SCHEMBL6629174 0.97 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL6626315 0.96 ITGB1 (1.00) ITGB1ITGA4
SCHEMBL6627972 0.92 ITGB1 (0.86) ITGB1ITGA4
SCHEMBL6582661 0.91 ITGB1 (0.83) ITGB1ITGA4
SCHEMBL6582297 0.90 ITGB1 (0.86) ITGB1ITGA4
SCHEMBL6827904 0.90 ITGB1 (0.86) ITGB1ITGA4
SCHEMBL7533202 0.89 ITGB1 (0.85) ITGB1ITGA4
SCHEMBL6580447 0.88 ITGB1 (0.86) ITGB1ITGA4
SCHEMBL6829602 0.88 ITGB1 (0.83) ITGB1ITGA4

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1154987-B1 PHENYLALANINOL DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-04-21 — — EP claimed
EP-1154987-B1 PHENYLALANINOL DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-04-21 — — EP disclosed
US-6420600-B1 HYDROXYALKYLPHENYLDIAMIDES HOFFMAN-LA ROCHE INC. 2002-07-16 — — US disclosed
EP-1154987-A1 PHENYLALANINOL DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-11-21 — — EP disclosed
WO-2000048988-A1 PHENYLALANINOL DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-08-24 — — WO disclosed