Sugi Predict

Sugi Predict / Compounds / SCHEMBL8084043

SCHEMBL8084043

SCHEMBL8084043

COc1ccc([C@H](CCCC(=O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ITGAV P06756 20/20 1.00
▸ ITGB3 P05106 17/20 1.00
▸ ITGB6 P18564 7/20 0.69
▸ ITGB8 P26012 4/20 0.69
▸ ITGA2B P08514 3/20 0.68
▸ ITGB5 P18084 1/20 0.68
▸ ITGB1 P05556 2/20 0.61
▸ ITGA5 P08648 2/20 0.61

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
SCHEMBL8079608 1.00 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL8080627 1.00 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL6421095 0.91 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL6421090 0.91 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL6358670 0.91 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL8085557 0.89 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL8079600 0.89 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL8084105 0.89 ITGAV (1.00) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL7455913 0.89 ITGAV (0.82) ITGAVITGB3ITGB6ITGB8ITGA2B
SCHEMBL7457644 0.89 ITGAV (0.82) ITGAVITGB3ITGB6ITGB8ITGA2B

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
US-6048861-A OSTEOPOROSIS; BONE DISORDERS; CARDIOVASCULAR DISORDERS; ANTIINFLAMMATROY AGENTS; WOUND HEALING AGENTS MERCK & CO., INC. (US) 2000-04-11 — — US claimed