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Sugi Predict / Compounds / SCHEMBL4595080

SCHEMBL4595080

SCHEMBL4595080

Nc1cc(-c2ccc(C(F)(F)F)cc2)cc2c1NC(=O)CC2.O=C1CCCc2cc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2N1.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ccc2N1.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(F)c3)cc(F)c2N1.O=C1CCc2cc(-c3ccc(C(F)(F)F)c([N+](=O)[O-])c3)ccc2N1

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ KIF11 P52732 6/20 0.40
▸ CYP11B1 P15538 1/20 0.33
▸ CYP11B2 P19099 1/20 0.33
▸ PKM P14618 2/20 0.32
▸ PKLR P30613 1/20 0.32
▸ PTGS2 P35354 2/20 0.32
▸ PTGS1 P23219 1/20 0.32
▸ LMNA P02545 1/20 0.30

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
SCHEMBL4596524 0.86 KIF11 (0.37) KIF11CYP11B1CYP11B2PKMPKLR
SCHEMBL4595229 0.80 KIF11 (0.49) KIF11PKMPKLRPTGS2PTGS1
SCHEMBL4595991 0.72 CYP11B1 (0.56) KIF11CYP11B1CYP11B2PTGS2PTGS1
SCHEMBL4596372 0.72 KIF11 (0.62) KIF11CYP11B1CYP11B2PKMPKLR
SCHEMBL4893622 0.72 KIF11 (0.47) KIF11CYP11B1CYP11B2PTGS2PTGS1
SCHEMBL4897585 0.70 KIF11 (0.58) KIF11CYP11B1CYP11B2PKMPKLR
SCHEMBL4596659 0.69 CYP11B1 (0.61) KIF11CYP11B1CYP11B2PKM
SCHEMBL4596463 0.69 KIF11 (0.59) KIF11CYP11B1CYP11B2PTGS2PTGS1
SCHEMBL4595996 0.68 KIF11 (0.47) KIF11
SCHEMBL4596680 0.68 KIF11 (0.68) KIF11CYP11B1CYP11B2PKMPKLR

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-1874753-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2008-01-09 — — EP claimed
WO-2006113432-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-26 — — WO claimed